4-amino-3-bromobenzonitrile

• ChemBase ID: 91782
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: Brc1cc(ccc1N)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)Br)N
• InChI: InChI=1S/C7H5BrN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2
• InChIKey: POESQIHWIIWNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-bromobenzonitrile
• IUPAC Traditional name: 4-amino-3-bromobenzonitrile
• Synonyms: 4-Amino-3-brombenzonitrile; 3-Bromo-4-aminobenzonitrile; 4-amino-3-bromobenzonitrile; 4-Amino-3-bromobenzonitrile; 4-氨基-3-溴苯甲腈

Database IDs

• CAS Number: 50397-74-5
• MDL Number: MFCD01861386
• PubChem SID: 162078481; 24883223
• PubChem CID: 1515279

CALCULATED PROPERTIES

• Acid pKa: 19.354301
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7691644
• LogD (pH = 7.4): 1.7691686
• Log P: 1.7691687
• Molar Refractivity: 44.1028 cm^3
• Polarizability: 16.136919 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110 °C(lit.)
• Hydrophobicity(logP): 2.009

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: H2NC6H3(Br)CN

DETAILS

Sigma Aldrich - 642770

Packaging
1, 5 g in glass bottle