3,5-dichlorobenzonitrile

• ChemBase ID: 81119
• Molecular Formular: C7H3Cl2N
• Molecular Mass: 172.01142
• Monoisotopic Mass: 170.96425446
• SMILES: N#Cc1cc(cc(c1)Cl)Cl
• Canonical SMILES: N#Cc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C7H3Cl2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
• InChIKey: PUJSUOGJGIECFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichlorobenzonitrile
• IUPAC Traditional name: 3,5-dichlorobenzonitrile
• Synonyms: 3,5-Dichlorobenzonitrile; 3,5-Dichlorobenzonitrile; 3,5-Dichloro-benzonitrile; 3,5-二氯苯腈; 3,5-二氯苯甲腈

Database IDs

• CAS Number: 6575-00-4
• EC Number: 229-495-3
• MDL Number: MFCD00001800
• Beilstein Number: 2207019
• PubChem SID: 162068238; 24848408
• PubChem CID: 81052

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: 15.939422 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66 °C(lit.); 64-66°C; 64-68°C
• Hydrophobicity(logP): 3.001

Safety Information

• Storage Warning: Irritant/Toxic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39; 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: 95%; 95+%; 97%; 98%
• Linear Formula: Cl2C6H3CN

DETAILS

Sigma Aldrich - 139394

Packaging
1, 5 g in glass bottle