4-amino-3-chloro-5-methylbenzonitrile

• ChemBase ID: 6812
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1(c(c(cc(C#N)c1)C)N)Cl
• Canonical SMILES: N#Cc1cc(C)c(c(c1)Cl)N
• InChI: InChI=1S/C8H7ClN2/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3H,11H2,1H3
• InChIKey: NDTNVCCDQAOBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-chloro-5-methylbenzonitrile
• IUPAC Traditional name: 4-amino-3-chloro-5-methylbenzonitrile
• Synonyms: 2-Chloro-4-cyano-6-methylaniline; 4-Amino-3-chloro-5-methylbenzonitrile; 4-Amino-3-chloro-5-methylbenzonitrile; 2-Chloro-4-cyano--6-methylaniline; 4-氨基-3-氯-5-甲基苯甲腈

Database IDs

• CAS Number: 158296-69-6
• EC Number: 000-000-0
• MDL Number: MFCD00041476
• Beilstein Number: 7527075
• PubChem SID: 160970119
• PubChem CID: 2735301

CALCULATED PROPERTIES

• Acid pKa: 18.638218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1178806
• LogD (pH = 7.4): 2.117882
• Log P: 2.117882
• Molar Refractivity: 46.326 cm^3
• Polarizability: 16.938278 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C; 128-130°C; 128-130°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; tech. 90%