4-(trifluoromethyl)benzene-1,2-diamine

• ChemBase ID: 8774
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: c1(ccc(cc1N)C(F)(F)F)N
• Canonical SMILES: Nc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3H,11-12H2
• InChIKey: RQWJHUJJBYMJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 4-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: 4-(Trifluoromethyl)benzene-1,2-diamine; 4-(Trifluoromethyl)phenylene-1,2-diamine; 3,4-Diaminobenzotrifluoride 98%; 4-(trifluoromethyl)benzene-1,2-diamine; 3,4-Diaminobenzotrifluoride; 3,4-Diaminobenzotrifluoride; 4-Trifluoromethyl-o-phenylenediamine; 4-三氟甲基邻苯二胺

Database IDs

• CAS Number: 368-71-8
• MDL Number: MFCD00042456
• Beilstein Number: 909258
• PubChem SID: 160972081
• PubChem CID: 520822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1880943
• LogD (pH = 7.4): 1.1931772
• Log P: 1.1932424
• Molar Refractivity: 41.4325 cm^3
• Polarizability: 13.840296 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C; 58-60°C; 58-62°C
• Hydrophobicity(logP): 1.208

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 95+%; 98%