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Isotope-labelled compounds

Benzonitrile-d5

Also known as 2,3,4,5,6-pentadeuteriobenzonitrile, Benzonitrile-2,3,4,5,6-d5, (~2~H_5_)Benzonitrile

CAS 2102-15-0Formula C7H5NMolar mass 108.15 g/molEC 693-183-7
GHS signal word: Warning. Pictograms: Harmful or irritant
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Benzonitrile-d5 chemical structure, C7H5N, CAS 2102-15-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
2102-15-0
Formula
C7H5N
Molar mass
108.15 g/mol
EC number
693-183-7
HS code
284590
Category
Isotope-labelled compounds

What is Benzonitrile-d5?

Plain description, key identifiers and synonyms

Benzonitrile-d5 is a chemical substance with the molecular formula C7H5N and a molar mass of 108.15 g/mol. Its CAS registry number is 2102-15-0. The IUPAC name is 2,3,4,5,6-pentadeuteriobenzonitrile.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2,3,4,5,6-pentadeuteriobenzonitrile
CAS number
2102-15-0 CAS number cross-checked
EC number
693-183-7
Molecular formula
C7H5N
MDL number
MFCD00190382
InChIKey
JFDZBHWFFUWGJE-RALIUCGRSA-N
InChI
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H/i1D,2D,3D,4D,5D
Canonical SMILES
N#Cc1ccccc1
Isomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C#N)[2H])[2H]

Synonyms

  • 2,3,4,5,6-pentadeuteriobenzonitrile
  • Benzonitrile-2,3,4,5,6-d5
  • (~2~H_5_)Benzonitrile
  • (?H?)benzonitrile
  • Benzonitrile-d5, 99 atom % D

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
108.15 g/molcalc.
Exact mass
108.0736 Dacalc.
LogP (octanol/water)
1.56calc.
Topological polar surface area
23.79 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
1calc.
Rotatable bonds
0calc.
Heavy atoms
8calc.
Rings
1calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0calc.
Formal charge
0calc.
Stereocentres
0calc.
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, c1ccccc1

c1ccccc1

1 ring, 6 atoms, the Benzene ring system.

485,677 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.
Precautionary statements (11)
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • 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.
  • P317Get medical help.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P332 + P317If skin irritation occurs: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • 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

Benzonitrile-d5 suppliers

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Benzonitrile-d5 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 Benzonitrile-d5 is traded under.

HS 2845.90Indicative HS code

Compounds, inorganic or organic, of such isotopes, whether or not chemically defined

World exports in 2024
$2.67B
+19.0% vs 2023, imports $1.67B
2019 to 2024
Top exporters
  1. Ireland55.3%
  2. Hong Kong11.8%
  3. United States10.7%
Top importers
  1. China24.3%
  2. Ireland21.9%
  3. South Korea13.3%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Benzonitrile-d5 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Benzonitrile-d5, based on the data on this page

What is Benzonitrile-d5?

Benzonitrile-d5 is a chemical substance with the molecular formula C7H5N and a molar mass of 108.15 g/mol. Its CAS registry number is 2102-15-0. The IUPAC name is 2,3,4,5,6-pentadeuteriobenzonitrile.

What is the CAS number of Benzonitrile-d5?

The CAS registry number of Benzonitrile-d5 is 2102-15-0.

What is the molecular formula and weight of Benzonitrile-d5?

The molecular formula of Benzonitrile-d5 is C7H5N and its molar mass is 108.15 g/mol.

What is Benzonitrile-d5 used for?

Known uses and roles of Benzonitrile-d5 include isotope-labelled compounds in research and laboratory.

Is Benzonitrile-d5 hazardous?

Benzonitrile-d5 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 Benzonitrile-d5?

Benzonitrile-d5 is usually classified under HS code 284590 (Isotopes other than those of heading 2844, compounds, inorganic or organic, of such…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Benzonitrile-d5?

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What is the price of Benzonitrile-d5?

Suppliers quote Benzonitrile-d5 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 Benzonitrile-d5

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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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