N-(2-bromophenyl)formamide

• ChemBase ID: 139654
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: c1ccc(c(c1)NC=O)Br
• Canonical SMILES: O=CNc1ccccc1Br
• InChI: InChI=1S/C7H6BrNO/c8-6-3-1-2-4-7(6)9-5-10/h1-5H,(H,9,10)
• InChIKey: OHWIHFWQMRBQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)formamide
• IUPAC Traditional name: N-(2-bromophenyl)formamide
• Synonyms: 2′-Bromoformanilide; N-2-(Bromophenyl)formamide; 2′-溴甲酰苯胺; N-2-(溴苯基)甲酰胺

Database IDs

• CAS Number: 10113-38-9
• MDL Number: MFCD00182456
• PubChem SID: 24882372; 162233902
• PubChem CID: 817914

CALCULATED PROPERTIES

• Acid pKa: 13.75121
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9310101
• LogD (pH = 7.4): 1.9310099
• Log P: 1.9310101
• Molar Refractivity: 44.0533 cm^3
• Polarizability: 16.235388 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• 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: 97%
• Empirical Formula (Hill Notation): C7H6BrNO

DETAILS

Sigma Aldrich - 630993

Packaging
5 g in glass bottle