3-chloro-5-(trifluoromethyl)benzene-1,2-diamine

• ChemBase ID: 7400
• Molecular Formular: C7H6ClF3N2
• Molecular Mass: 210.5841496
• Monoisotopic Mass: 210.01716054
• SMILES: c1(c(cc(cc1Cl)C(F)(F)F)N)N
• Canonical SMILES: Nc1cc(cc(c1N)Cl)C(F)(F)F
• InChI: InChI=1S/C7H6ClF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
• InChIKey: NVNLHLRVSHJKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: 3-Chloro-4,5-diaminobenzotrifluoride; 3-Chloro-1,2-diamino-5-(trifluoromethyl)benzene; 3-Chloro-5-trifluoromethyl-o-phenylenediamine; 3-chloro-5-(trifluoromethyl)benzene-1,2-diamine; 3-Chloro-4,5-diaminobenzotrifluoride; 3-Chloro-5-(trifluoromethyl)-1,2-phenylenediamine; 3-Chloro-4,5-diaminobenzotrifluoride 98%; 3-氯-5-三氟甲基-1,2-苯二胺

Database IDs

• CAS Number: 132915-80-1
• MDL Number: MFCD00042198
• Beilstein Number: 4744598
• PubChem SID: 160970707
• PubChem CID: 735784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7968407
• LogD (pH = 7.4): 1.7972814
• Log P: 1.7972871
• Molar Refractivity: 46.2373 cm^3
• Polarizability: 15.847012 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-43°C; 42-43°C

Safety Information

• Storage Warning: IRRITANT; 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: 97%; 98%