2-(4-bromobenzoyl)aniline

• ChemBase ID: 70867
• Molecular Formular: C13H10BrNO
• Molecular Mass: 276.1286
• Monoisotopic Mass: 274.99457595
• SMILES: C(=O)(c1c(cccc1)N)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1ccccc1N
• InChI: InChI=1S/C13H10BrNO/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H,15H2
• InChIKey: WIISOMGJWLLMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzoyl)aniline
• IUPAC Traditional name: 2-(4-bromobenzoyl)aniline
• Synonyms: 2-Amino-4'-bromobenzophenone; 2-Aminophenyl (4-bromophenyl)methanone; 2-Amino-4′-bromobenzophenone; (2-Aminophenyl)(4-bromophenyl)methanone; 2-氨苯基(4-溴苯基)甲酮; 2-氨基-4'-溴二苯甲酮

Database IDs

• CAS Number: 1140-17-6
• MDL Number: MFCD02181034
• PubChem SID: 162036575; 24885321
• PubChem CID: 5243931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0221195
• LogD (pH = 7.4): 4.022422
• Log P: 4.0224257
• Molar Refractivity: 68.9567 cm^3
• Polarizability: 25.82694 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-110 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-51/53
• Safety Statements: 36/37-61
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C13H10BrNO

DETAILS

Sigma Aldrich - 676063

Packaging
5 g in glass bottle