2,5-dichlorobenzonitrile

• ChemBase ID: 81433
• Molecular Formular: C7H3Cl2N
• Molecular Mass: 172.01142
• Monoisotopic Mass: 170.96425446
• SMILES: N#Cc1cc(ccc1Cl)Cl
• Canonical SMILES: N#Cc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C7H3Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
• InChIKey: LNGWRTKJZCBXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichlorobenzonitrile
• IUPAC Traditional name: 2,5-dichlorobenzonitrile
• Synonyms: 2,5-Dichlorobenzonitrile; 2,5-dichlorobenzonitrile; 2,5-Dichlorobenzonitrile 98%; 2,5-二氯苯腈; 2,5-二氯苯甲腈

Database IDs

• CAS Number: 21663-61-6
• EC Number: 244-518-7
• MDL Number: MFCD00019741
• Beilstein Number: 2045293
• PubChem SID: 24877639; 162068552
• PubChem CID: 89000

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: 15.950049 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-131°C; 128-132 °C(lit.); 130-132°C

Safety Information

• Storage Warning: Irritant/Toxic
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 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: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-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%; 98%
• Linear Formula: Cl2C6H3CN

DETAILS

Sigma Aldrich - 529044

Packaging
5, 25 g in glass bottle