2-amino-6-chlorobenzonitrile

• ChemBase ID: 89253
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: Nc1c(c(ccc1)Cl)C#N
• Canonical SMILES: N#Cc1c(N)cccc1Cl
• InChI: InChI=1S/C7H5ClN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2
• InChIKey: MEJVTQKBWPYBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chlorobenzonitrile
• IUPAC Traditional name: 2-amino-6-chlorobenzonitrile
• Synonyms: 6-Chloroanthranilonitrile; 3-Chloro-2-cyanoaniline; 2-Amino-6-chlorobenzonitrile; 2-Amino-6-chlorobenzonitrile; 2-氨基-6-氯苯甲腈; 2-氨基-6-氯苯腈

Database IDs

• CAS Number: 6575-11-7
• EC Number: 229-501-4
• MDL Number: MFCD00015546
• Beilstein Number: 2717090
• PubChem SID: 162076135; 24882666
• PubChem CID: 81056

CALCULATED PROPERTIES

• Acid pKa: 19.64157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.604395
• LogD (pH = 7.4): 1.6044599
• Log P: 1.6044607
• Molar Refractivity: 41.2848 cm^3
• Polarizability: 15.193646 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-137°C; 134-136 °C(lit.); 134-136°C

Safety Information

• Storage Warning: Toxic/Harmful
• 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; 43
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H312-H332-H315-H319-H335; H317
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C7H5ClN2

DETAILS

Sigma Aldrich - 642843

Packaging
1, 5 g in glass bottle