2-amino-4-chlorobenzonitrile

• ChemBase ID: 77589
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: Clc1cc(c(cc1)C#N)N
• Canonical SMILES: N#Cc1ccc(cc1N)Cl
• InChI: InChI=1S/C7H5ClN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2
• InChIKey: UZHALXIAWJOLLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chlorobenzonitrile
• IUPAC Traditional name: 2-amino-4-chlorobenzonitrile
• Synonyms: 5-Chloro-2-cyanoaniline; 4-Chloroanthranilonitrile; 2-Amino-4-chlorobenzonitrile; 2-Amino-4-chlorobenzonitrile; 4-Chloro-2-aminobenzonitrile; 4-氯邻氨基苯腈; 5-氯-2-氰基苯胺; 2-氨基-4-氯苄腈; 2-氨基-4-氯苯甲腈

Database IDs

• CAS Number: 38487-86-4
• EC Number: 253-967-8
• MDL Number: MFCD00035927
• Beilstein Number: 2085559
• PubChem SID: 162042461; 24865306
• PubChem CID: 170059

CALCULATED PROPERTIES

• Acid pKa: 19.38079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6044185
• LogD (pH = 7.4): 1.6044602
• Log P: 1.6044607
• Molar Refractivity: 41.2848 cm^3
• Polarizability: 15.175691 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-162 °C; 157-162 °C(lit.); 157-162°C; 159-162°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold
• 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; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 97%; 99%
• Grade: purum
• Linear Formula: H2NC6H3(Cl)CN

DETAILS

Sigma Aldrich - 405280

Packaging
10, 50 g in glass bottle