2-benzoyl-5-methylaniline

• ChemBase ID: 149392
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: Cc1ccc(c(c1)N)C(=O)c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)N)C(=O)c1ccccc1
• InChI: InChI=1S/C14H13NO/c1-10-7-8-12(13(15)9-10)14(16)11-5-3-2-4-6-11/h2-9H,15H2,1H3
• InChIKey: YINYAGBOKBLJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-5-methylaniline
• IUPAC Traditional name: 2-benzoyl-5-methylaniline
• Synonyms: 2-Amino-4-methylbenzophenone; 2-氨基-4-甲基二苯甲酮

Database IDs

• CAS Number: 4937-62-6
• EC Number: 225-577-8
• MDL Number: MFCD00007816
• PubChem SID: 162243558; 24854923
• PubChem CID: 78651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7662385
• LogD (pH = 7.4): 3.7670834
• Log P: 3.7670944
• Molar Refractivity: 66.3751 cm^3
• Polarizability: 24.911993 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-66 °C(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: H2NC6H3(CH3)C(O)C6H5

DETAILS

Sigma Aldrich - 248231

Packaging
1 g in glass bottle
250 mg in glass bottle