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Nitriles, nitro and azo compounds

2-Oxocyclohexanecarbonitrile

Also known as 2-oxocyclohexane-1-carbonitrile, 2-Cyanocyclohexanone, a-Cyanocyclohexanone

CAS 4513-77-3Formula C7H9NOMolar mass 123.16 g/molEC 674-351-9
GHS signal word: Warning. Pictograms: Harmful or irritant
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2-Oxocyclohexanecarbonitrile chemical structure, C7H9NO, CAS 4513-77-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
4513-77-3
Formula
C7H9NO
Molar mass
123.16 g/mol
EC number
674-351-9
HS code
292690
Category
Nitriles, nitro and azo compounds

What is 2-Oxocyclohexanecarbonitrile?

Plain description, key identifiers and synonyms

2-Oxocyclohexanecarbonitrile is a chemical substance with the molecular formula C7H9NO and a molar mass of 123.16 g/mol. Its CAS registry number is 4513-77-3. The IUPAC name is 2-oxocyclohexane-1-carbonitrile.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-oxocyclohexane-1-carbonitrile
CAS number
4513-77-3 CAS number cross-checked
EC number
674-351-9
Molecular formula
C7H9NO
UNII
6F7V86456G
MDL number
MFCD00154839
InChIKey
RWMVCOUKVCLWIC-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h6H,1-4H2
SMILES (canonical and isomeric)
C1CCC(=O)C(C1)C#N

Synonyms

  • 2-oxocyclohexane-1-carbonitrile
  • 2-Cyanocyclohexanone
  • a-Cyanocyclohexanone
  • alpha-Cyanocyclohexanone
  • 2-oxo-cyclohexane-1-carbonitrile
  • Cyclohexanecarbonitrile, 2-oxo-
  • 2-oxo-cyclohexanecarbonitrile

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
123.16 g/molcalc.
Exact mass
123.0684 Dacalc.
LogP (octanol/water)
1.27calc.
Topological polar surface area
40.86 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
2calc.
Rotatable bonds
0calc.
Heavy atoms
9calc.
Rings
1calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.71calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1CCCCC1

O=C1CCCCC1

1 ring, 7 atoms, the Cyclohexanone ring system.

2,698 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H302Harmful if swallowed.
  • H312Harmful in contact with skin.
  • H315Causes skin irritation.
  • H319Causes serious eye irritation.
  • H332Harmful if inhaled.
  • H335May cause respiratory irritation.
Precautionary statements (20)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P317If swallowed: Get medical help.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P317Get medical help.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P332 + P317If skin irritation occurs: Get medical help.
  • P337 + P317If eye irritation persists: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

2-Oxocyclohexanecarbonitrile suppliers

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2-Oxocyclohexanecarbonitrile price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code 2-Oxocyclohexanecarbonitrile is traded under.

HS 2926.90Indicative HS code

Nitrile-function compounds, other

World exports in 2024
$2.15B
−13.5% vs 2023, imports $2.17B
2019 to 2024
Top exporters
  1. China35.6%
  2. France * partner reported12.7%
  3. India * partner reported11.2%
Top importers
  1. United States13.6%
  2. China12.4%
  3. Brazil11.9%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for 2-Oxocyclohexanecarbonitrile is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about 2-Oxocyclohexanecarbonitrile, based on the data on this page

What is 2-Oxocyclohexanecarbonitrile?

2-Oxocyclohexanecarbonitrile is a chemical substance with the molecular formula C7H9NO and a molar mass of 123.16 g/mol. Its CAS registry number is 4513-77-3. The IUPAC name is 2-oxocyclohexane-1-carbonitrile.

What is the CAS number of 2-Oxocyclohexanecarbonitrile?

The CAS registry number of 2-Oxocyclohexanecarbonitrile is 4513-77-3.

What is the molecular formula and weight of 2-Oxocyclohexanecarbonitrile?

The molecular formula of 2-Oxocyclohexanecarbonitrile is C7H9NO and its molar mass is 123.16 g/mol.

What is 2-Oxocyclohexanecarbonitrile used for?

Known uses and roles of 2-Oxocyclohexanecarbonitrile include building blocks in research and laboratory and screening compounds in research and laboratory.

Is 2-Oxocyclohexanecarbonitrile hazardous?

2-Oxocyclohexanecarbonitrile carries the GHS signal word "Warning". Main hazards: harmful if swallowed, harmful in contact with skin, causes skin irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of 2-Oxocyclohexanecarbonitrile?

2-Oxocyclohexanecarbonitrile is usually classified under HS code 292690 (Nitrile-function compounds, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy 2-Oxocyclohexanecarbonitrile?

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What is the price of 2-Oxocyclohexanecarbonitrile?

Suppliers quote 2-Oxocyclohexanecarbonitrile on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle 2-Oxocyclohexanecarbonitrile

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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