N-(3-bromophenyl)formamide

• ChemBase ID: 139646
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: c1cc(cc(c1)Br)NC=O
• Canonical SMILES: O=CNc1cccc(c1)Br
• InChI: InChI=1S/C7H6BrNO/c8-6-2-1-3-7(4-6)9-5-10/h1-5H,(H,9,10)
• InChIKey: QYYDYYDGGZJJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromophenyl)formamide
• IUPAC Traditional name: N-(3-bromophenyl)formamide
• Synonyms: 3-Bromoformanilide; 3-溴甲酰苯胺

Database IDs

• CAS Number: 37831-25-7
• MDL Number: MFCD07369716
• PubChem SID: 24882374; 162233894
• PubChem CID: 14272150

CALCULATED PROPERTIES

• Acid pKa: 14.926089
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9310101
• LogD (pH = 7.4): 1.9310101
• Log P: 1.9310101
• Molar Refractivity: 44.0533 cm^3
• Polarizability: 16.231081 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C7H6BrNO

DETAILS

Sigma Aldrich - 631000

Packaging
5 g in glass bottle