3,4-dichlorobenzonitrile

• ChemBase ID: 75093
• Molecular Formular: C7H3Cl2N
• Molecular Mass: 172.01142
• Monoisotopic Mass: 170.96425446
• SMILES: N#Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H3Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
• InChIKey: KUWBYWUSERRVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichlorobenzonitrile
• IUPAC Traditional name: 3,4-dichlorobenzonitrile
• Synonyms: 3,4-Dichlorobenzonitrile 97%; 3,4-dichlorobenzonitrile; 3,4-Dichlorobenzonitrile; 3,4-二氯苯甲腈; 3,4-二氯苯腈

Database IDs

• CAS Number: 6574-99-8
• EC Number: 229-494-8
• MDL Number: MFCD00016379
• Beilstein Number: 2326352
• PubChem SID: 162040011; 24877864; 24846158
• PubChem CID: 81051

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0374312
• LogD (pH = 7.4): 3.0374312
• Log P: 3.0374312
• Molar Refractivity: 41.3892 cm^3
• Polarizability: 15.965 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-74°C; 70-72°C; 70-75 °C; 74-78 °C(lit.)

Safety Information

• Storage Warning: Irritant/Toxic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: Cl2C6H3CN

DETAILS

Sigma Aldrich - 532177

Packaging
5 g in glass bottle