4-benzoylbenzene-1,2-diamine

• ChemBase ID: 75373
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: O=C(c1ccccc1)c1ccc(c(c1)N)N
• Canonical SMILES: O=C(c1ccc(c(c1)N)N)c1ccccc1
• InChI: InChI=1S/C13H12N2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H,14-15H2
• InChIKey: RXCOGDYOZQGGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoylbenzene-1,2-diamine
• IUPAC Traditional name: 4-benzoylbenzene-1,2-diamine
• Synonyms: (3,4-Diaminophenyl)(phenyl)methanone; 4-Benzoylbenzene-1,2-diamine; 3,4-Diaminobenzophenone; 4-Benzoyl-o-phenylenediamine; 3,4-Diaminobenzophenone; (3,4-diaminophenyl)(phenyl)methanone; 3,4-二氨基苯甲酮; 4-苯甲酰邻苯二胺; 3,4-二氨基二苯甲酮

Database IDs

• CAS Number: 39070-63-8
• EC Number: 254-273-8
• MDL Number: MFCD00007727
• Beilstein Number: 2212487
• PubChem SID: 24859693; 24851510; 162040291
• PubChem CID: 135520

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7720731
• LogD (pH = 7.4): 1.7747132
• Log P: 1.7747469
• Molar Refractivity: 66.0343 cm^3
• Polarizability: 24.267847 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117 °C(lit.); 115-119°C; 116-119 °C; 116-119°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: ≥97.0% (HPLC); 95+%; 97%
• Grade: technical
• Ignition Residue: ~1%
• Linear Formula: C6H5COC6H3(NH2)2

DETAILS

Sigma Aldrich - 191760

Packaging
25 g in poly bottle