4-bromobenzamide

• ChemBase ID: 75640
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: Brc1ccc(cc1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: ZRWNRAJCPNLYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzamide
• IUPAC Traditional name: 4-bromobenzamide
• Synonyms: 4-Bromobenzamide; 4-Bromobenzamide; 4-溴苯甲酰胺

Database IDs

• CAS Number: 698-67-9
• EC Number: 211-817-9
• MDL Number: MFCD00007991
• PubChem SID: 24851460; 162040558
• PubChem CID: 69683

CALCULATED PROPERTIES

• Acid pKa: 14.341428
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5926381
• LogD (pH = 7.4): 1.5926387
• Log P: 1.5926387
• Molar Refractivity: 42.7592 cm^3
• Polarizability: 16.046242 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-193 °C(lit.); 190-193°C; 190-193°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• RTECS: CV2365800
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; 26-37/39; S:20-25-26-37/39
• 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%
• Linear Formula: BrC6H4CONH2

DETAILS

MP Biomedicals - 05205347

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 190772

Packaging
10, 50 g in glass bottle