2-phenylaniline

• ChemBase ID: 75128
• Molecular Formular: C12H11N
• Molecular Mass: 169.22244
• Monoisotopic Mass: 169.08914936
• SMILES: Nc1ccccc1c1ccccc1
• Canonical SMILES: Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2
• InChIKey: TWBPWBPGNQWFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylaniline
• IUPAC Traditional name: 2-aminobiphenyl
• Synonyms: [1,1’-Biphenyl]-2-amine; 2-Biphenylamine; 2-Aminodiphenyl; 2-Phenylbenzenamine; o-Aminobiphenyl; 2-Biphenylylamine; 2-Phenylaniline; 2-Aminobiphenyl; 2-Aminobiphenyl; o-AMINOBIPHENYL HYDROCHLORIDE; [1,1'-biphenyl]-2-amine; 2-biphenylamine; 2-联苯胺; 邻苯基苯胺; 2-氨基联苯

Database IDs

• CAS Number: 90-41-5
• EC Number: 201-990-9
• MDL Number: MFCD00007701
• Beilstein Number: 471874
• PubChem SID: 162040046; 24846016; 24890839
• PubChem CID: 7015

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7753317
• LogD (pH = 7.4): 2.7913373
• Log P: 2.7915452
• Molar Refractivity: 55.8946 cm^3
• Polarizability: 22.600311 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Beige Solid
• Melting Point: 47-50 °C(lit.); 47-52°C; 50-52°C
• Boiling Point: 299 °C(lit.); 299°C
• Flash Point: 153 °C; 153°C(307°F); 307.4 °F
• Auto Ignition Point: 842 °F
• Vapor Density: 5.8 (vs air)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful
• RTECS: DU8850000
• European Hazard Symbols: Toxic (T); X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-40-52/53; R:25-45
• Safety Statements: 36/37-61; S:28-45-53-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H351-H412; H351-H303-H402-H412
• GHS Precautionary statements: P273-P281; P281-P273-P312-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Pharmacology Properties

• Gene Information: human ... UGT1A4(54657)

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Impurities: <0.1% 4-aminobiphenyl
• Linear Formula: C6H5C6H4NH2

DETAILS

MP Biomedicals - 05207442

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A42409

Packaging
25 g in glass bottle

Toronto Research Chemicals - A601765

Has a mutagenic potency.

REFERENCES

• Cash, G., et al.: Mutat. Res., 491, 31 (2001)
• Cash, G., et al.: Environ. Toxicol. Chem., 21, 2095 (2001)
• Glende, C., et al.: Mutat. Res., 515, 15 (2001)