2-amino-5-bromobenzonitrile

• ChemBase ID: 18422
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c1(ccc(c(c1)C#N)N)Br
• Canonical SMILES: N#Cc1cc(Br)ccc1N
• InChI: InChI=1S/C7H5BrN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2
• InChIKey: OATYCBHROMXWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromobenzonitrile
• IUPAC Traditional name: 2-amino-5-bromobenzonitrile
• Synonyms: 2-amino-5-bromobenzenecarbonitrile; 2-Amino-5-bromobenzonitrile; 4-Bromo-2-cyanoaniline; 2-Amino-5-bromobenzonitrile; 2-氨基-5-溴苯甲腈

Database IDs

• CAS Number: 39263-32-6
• EC Number: 254-387-8
• MDL Number: MFCD00158946
• PubChem SID: 24883227; 160981729
• PubChem CID: 429740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7690669
• LogD (pH = 7.4): 1.7691674
• Log P: 1.7691687
• Molar Refractivity: 44.1028 cm^3
• Polarizability: 16.134235 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92°C; 90-98°C; 92 - 93 °C; 96-100 °C(lit.)
• Hydrophobicity(logP): 1.887

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H317-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95%; 96%; 98%
• Linear Formula: H2NC6H3(Br)CN

DETAILS

Sigma Aldrich - 642827

Packaging
1, 5 g in glass bottle