3-amino-4-chlorobenzonitrile

• ChemBase ID: 68829
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: C(#N)c1cc(c(cc1)Cl)N
• Canonical SMILES: N#Cc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C7H5ClN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2
• InChIKey: KRBRYJLBILJHAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chlorobenzonitrile
• IUPAC Traditional name: 3-amino-4-chlorobenzonitrile
• Synonyms: 3-Amino-4-chlorobenzonitrile; 2-Chloro-5-cyanoaniline; 3-Amino-4-chlorobenzonitrile 96%; 3-Amino-4-chlorobenzonitrile; 3-氨基-4-氯苯腈

Database IDs

• CAS Number: 53312-79-1
• EC Number: 258-471-5
• MDL Number: MFCD00017089
• PubChem SID: 24883995; 162034559
• PubChem CID: 104464

CALCULATED PROPERTIES

• Acid pKa: 19.53134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6044395
• LogD (pH = 7.4): 1.6044605
• Log P: 1.6044607
• Molar Refractivity: 41.2848 cm^3
• Polarizability: 15.177277 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 91°C; 87-91 °C; 87-91°C
• Hydrophobicity(logP): 1.809

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 96%; 97%
• Linear Formula: ClC6H3(NH2)CN

DETAILS

Sigma Aldrich - 653837

Packaging
1, 10 g in glass bottle