benzonitrile

• ChemBase ID: 89834
• Molecular Formular: C7H5N
• Molecular Mass: 103.1213
• Monoisotopic Mass: 103.04219917
• SMILES: N#Cc1ccccc1
• Canonical SMILES: N#Cc1ccccc1
• InChI: InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
• InChIKey: JFDZBHWFFUWGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzonitrile
• IUPAC Traditional name: benzonitrile
• Synonyms: BENZONITRILE; Benzonitrile; Benzonitrile 99%; cyanobenzene; phenyl cyanide; 苯基腈; 苯甲腈

Database IDs

• CAS Number: 100-47-0
• EC Number: 202-855-7
• MDL Number: MFCD00001770
• Beilstein Number: 506893
• Merck Index: 141097
• PubChem SID: 24892110; 24857702; 162076689; 24856369
• PubChem CID: 7505
• CHEBI ID: 27991
• CHEMBL: 15819
• Chemspider ID: 7224
• KEGG ID: C09814
• Unique Ingredient Identifier: 9V9APP5H5S
• Wikipedia Title: Benzonitrile

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.829342
• LogD (pH = 7.4): 1.829342
• Log P: 1.829342
• Molar Refractivity: 31.7796 cm^3
• Polarizability: 12.177798 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: <0.5 g/100 ml (22 °C) in water; Water
• Melting Point: −13 °C; -13 °C(lit.); -13°C; -13°C
• Boiling Point: 188–191 °C; 189-191°C; 191 °C(lit.); 191-193°C
• Flash Point: 158 °F; 70 °C; 71°C; 71°C(159°F); 75 °C
• Auto Ignition Point: 550 °C
• Density: 1.0 g/ml; 1.007; 1.010
• Refractive Index: 1.5280; 1.5285; n20/D 1.528; n20/D 1.528(lit.); n20/D 1.530
• Absorption Wavelength: λ: 300 nm Amax: 1.0; λ: 310 nm Amax: 0.40; λ: 335 nm Amax: 0.03; λ: 360-400 nm Amax: 0.01

Safety Information

• Storage Warning: Toxic/Harmful/Hygroscopic/Store under Argon
• RTECS: DI2450000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2224; UN2224
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 21/22; R:21/22; R21/22
• Safety Statements: 23; S:23; S2, S23
• TSCA Listed: 是
• EU Index: 608-012-00-3
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  2

  3

  0
• Explode Limits: 1.4–7.2%
• GHS Hazard statements: H302-H312; H331-H302-H312-H227
• GHS Precautionary statements: P260-P309+P311; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2224 6.1/PG 2

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.0% (GC); 95+%; 99%; 99.9%
• Grade: anhydrous; CHROMASOLV®; for HPLC; puriss.; purum; ReagentPlus®
• Evaporation Residue: <0.0003%; <0.0005%
• Impurities: <0.003% water; <0.005% water(100 mL pkg); ≤0.03% water; ≤0.1% aniline
• Purified By: glass distillation
• λ: H2O reference
• Linear Formula: C6H5CN

DETAILS

MP Biomedicals - 05209549

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 12720

Other Notes
Precursor for the preparation of methyl benzimidate1

Sigma Aldrich - B8959

Packaging
1, 2, 2.5 L in Sure/Seal™
100 mL in Sure/Seal™
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 270318

Packaging
1 L in Sure/Seal™
100 mL in Sure/Seal™
Packaged in Sure/Seal® bottles
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Pure-Pac is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 294098

Packaging
1 L in Sure/Seal™
100 mL in Sure/Seal™