4-amino-3-chlorobenzonitrile

• ChemBase ID: 16299
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1c(c(cc(c1)C#N)Cl)N
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)N
• InChI: InChI=1S/C7H5ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2
• InChIKey: OREVCMGFYSUYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-chlorobenzonitrile
• IUPAC Traditional name: 4-amino-3-chlorobenzonitrile
• Synonyms: 3-Chloro-4-aminobenzonitrile; 4-Amino-3-chlorobenzonitrile; 4-Amino-3-chlorobenzonitrile; 2-Chloro-4-cyanoaniline; 4-氨基-3-氯苯腈; 4-氨基-3-氯苯甲腈

Database IDs

• CAS Number: 21803-75-8
• EC Number: 000-000-0
• MDL Number: MFCD00052917
• Beilstein Number: 1817655
• PubChem SID: 24873920; 160979606
• PubChem CID: 519896

CALCULATED PROPERTIES

• Acid pKa: 18.569897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6044589
• LogD (pH = 7.4): 1.6044607
• Log P: 1.6044607
• Molar Refractivity: 41.2848 cm^3
• Polarizability: 15.17771 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C; 101 - 102°C; 102-105 °C(lit.); 98-104°C
• Hydrophobicity(logP): 1.809

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-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; 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H312-H332-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 95%; 97%; 98%
• Linear Formula: H2NC6H3(Cl)CN

DETAILS

Sigma Aldrich - 519596

Packaging
5, 25 g in glass bottle