4-amino-2-chlorobenzonitrile

• ChemBase ID: 89699
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: N#Cc1c(cc(cc1)N)Cl
• Canonical SMILES: N#Cc1ccc(cc1Cl)N
• InChI: InChI=1S/C7H5ClN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2
• InChIKey: ZFBKYGFPUCUYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chlorobenzonitrile
• IUPAC Traditional name: 4-amino-2-chlorobenzonitrile
• Synonyms: 4-Amino-2-chlorobenzonitrile; 4-Amino-2-chlorobenzonitrile; 3-Chloro-4-cyanoaniline; 4-Amino-2-chlorobenzonitrile 99%; 3-氯-4-氰基苯胺; 4-氨基-2-氯苯腈; 4-氨基-2-氯苯甲腈

Database IDs

• CAS Number: 20925-27-3
• EC Number: 244-114-0
• MDL Number: MFCD00035926
• Beilstein Number: 2936425
• PubChem SID: 24856847; 162076562
• PubChem CID: 88728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6044495
• LogD (pH = 7.4): 1.6044606
• Log P: 1.6044607
• Molar Refractivity: 41.2848 cm^3
• Polarizability: 15.1919985 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118 °C; 116-118 °C(lit.); 116-119°C; 117-119°C

Safety Information

• Storage Warning: Harmful/Irritant
• 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: ≥97.0% (HPLC); 97%; 98%; 98+%; 99%
• Grade: technical
• Linear Formula: H2NC6H3(Cl)CN

DETAILS

Sigma Aldrich - 279013

Packaging
10, 50 g in glass bottle