3-phenylaniline

• ChemBase ID: 9432
• Molecular Formular: C12H11N
• Molecular Mass: 169.22244
• Monoisotopic Mass: 169.08914936
• SMILES: c1c(cccc1N)c1ccccc1
• Canonical SMILES: Nc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2
• InChIKey: MUNOBADFTHUUFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylaniline
• IUPAC Traditional name: 3-phenylaniline
• Synonyms: m-AMINOBIPHENYL HYDROCHLORIDE; 3-Aminobiphenyl; m-Phenylaniline; 3-Aminobiphenyl; 3-Amino-1,1'-biphenyl; [1,1'-Biphenyl]-3-amine; 3-Biphenylamine; 3-Aminobiphenyl; Biphenyl-3-amine; 3-Phenylaniline; 3-氨基联苯

Database IDs

• CAS Number: 2243-47-2
• MDL Number: MFCD00047846
• PubChem SID: 160972739
• PubChem CID: 16717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7628722
• LogD (pH = 7.4): 2.791172
• Log P: 2.7915452
• Molar Refractivity: 55.8946 cm^3
• Polarizability: 22.601156 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Low Melting Solid
• Melting Point: 28-33 °C; 28-33°C
• Boiling Point: 125°C/1mm
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: DU8900000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38-51; R:25-45
• Safety Statements: 26-36/37/39-61; S:28-45-53-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H11N

DETAILS

MP Biomedicals - 05201434

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 716448

Packaging
1 g in glass bottle

Toronto Research Chemicals - A601774

Product of smoking tobacco

REFERENCES

• Benigni, R., et al.: Env. Mol. Mutagen., 48, 754 (2007)
• Shin, H., et al.: Food Chem. Toxicol., 47, 192 (2007)