2-bromobenzamide

• ChemBase ID: 84024
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: O=C(c1c(cccc1)Br)N
• Canonical SMILES: NC(=O)c1ccccc1Br
• InChI: InChI=1S/C7H6BrNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: NHNAEZDWNCRWRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobenzamide
• IUPAC Traditional name: 2-bromobenzamide
• Synonyms: 2-Bromobenzamide; 2-Bromobenzamide; 2-溴苯甲酰胺

Database IDs

• CAS Number: 4001-73-4
• EC Number: 223-650-9
• MDL Number: MFCD00007969
• PubChem SID: 162071140; 24851447
• PubChem CID: 77616

CALCULATED PROPERTIES

• Acid pKa: 13.149588
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5926385
• LogD (pH = 7.4): 1.5926394
• Log P: 1.5926387
• Molar Refractivity: 42.7592 cm^3
• Polarizability: 16.049114 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162 °C(lit.); 160-162°C; 160-162°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H4CONH2

DETAILS

Sigma Aldrich - 190594

Packaging
10 g in glass bottle