4-chlorobenzonitrile

• ChemBase ID: 70370
• Molecular Formular: C7H4ClN
• Molecular Mass: 137.56636
• Monoisotopic Mass: 137.00322681
• SMILES: C(#N)c1ccc(cc1)Cl
• Canonical SMILES: N#Cc1ccc(cc1)Cl
• InChI: InChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H
• InChIKey: GJNGXPDXRVXSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzonitrile
• IUPAC Traditional name: benzonitrile, 4-chloro-
• Synonyms: p-CHLORBENZONITRILE; 4-Chlorobenzonitrile; 4-Chlorobenzonitrile 98%; 4-Chlorobenzonitrile; p-Chlorobenzonitrile; 4-Cyanochlorobenzene; 对氯苯甲腈; 4-氯苯甲腈

Database IDs

• CAS Number: 623-03-0
• EC Number: 210-765-4
• MDL Number: MFCD00001813
• Beilstein Number: 1072122
• PubChem SID: 24847231; 162036090; 24854175
• PubChem CID: 12163

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: 14.02193 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white solid
• Melting Point: 90-93 °C; 90-93 °C(lit.); 90-94°C; 91-93°C
• Boiling Point: 222-224°C; 223 °C(lit.)
• Flash Point: 108°C(226°F)
• Density: 1.200

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: DI2800000
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Risk Statements: 20/22-36/37/38; 21/22-36-52/53; R:36/37/38
• Safety Statements: 23-26-36; 26-36/37-61; S:20-25-26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H332-H315-H319-H335; H302-H312-H319-H402-H412
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P273-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (AT); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: ClC6H4CN

DETAILS

MP Biomedicals - 05201854

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 115622

Packaging
25, 100 g in glass bottle