2-chlorobenzonitrile

• ChemBase ID: 78342
• Molecular Formular: C7H4ClN
• Molecular Mass: 137.56636
• Monoisotopic Mass: 137.00322681
• SMILES: N#Cc1ccccc1Cl
• Canonical SMILES: N#Cc1ccccc1Cl
• InChI: InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H
• InChIKey: NHWQMJMIYICNBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzonitrile
• IUPAC Traditional name: benzonitrile, 2-chloro-
• Synonyms: o-CHLOROBENZONITRILE; 2-Chlorobenzonitrile; 2-Cyanochlorobenzene; 2-Chlorobenzonitrile; 2-Chlorobenzonitrile 99%; 2-氯苯甲腈

Database IDs

• CAS Number: 873-32-5
• EC Number: 212-836-5
• MDL Number: MFCD00001779
• Beilstein Number: 1363916
• PubChem SID: 162043111; 24892493; 24854169; 24897379
• PubChem CID: 13391

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4333866
• LogD (pH = 7.4): 2.4333866
• Log P: 2.4333866
• Molar Refractivity: 36.5844 cm^3
• Polarizability: 14.040366 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45 °C; 43-46 °C(lit.); 43-46°C; 43-46°C
• Boiling Point: 232 °C(lit.); 232°C; 232°C
• Flash Point: 122 °C; 122°C; 122°C(252°F); 251.6 °F

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: DI2625000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21/22-36; R:21/22-36
• Safety Statements: 23; S:23
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319
• GHS Precautionary statements: P280-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P322-P301+P312-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: analytical standard; purum
• Packaging: ampule of 250 mg
• Linear Formula: ClC6H4CN

DETAILS

Sigma Aldrich - C24795

Packaging
100 g in glass bottle

REFERENCES

• The activated Cl substituent can be displaced with carbanions, using KO-t-Bu in DMF: J. Org. Chem., 55, 4817 (1990).