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

• ChemBase ID: 45090
• Molecular Formular: C7H6ClF3N2
• Molecular Mass: 210.5841496
• Monoisotopic Mass: 210.01716054
• SMILES: c1(C(F)(F)F)c(cc(c(c1)N)N)Cl
• Canonical SMILES: Nc1cc(Cl)c(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H6ClF3N2/c8-4-2-6(13)5(12)1-3(4)7(9,10)11/h1-2H,12-13H2
• InChIKey: BUSGYQISMPLVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 4-chloro-5-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: 2-Amino-4-chloro-5-(trifluoromethyl)phenylamine; 4-Chloro-5-(trifluoromethyl)benzene-1,2-diamine; 2-Chloro-4,5-diaminobenzotrifluoride; 2-Amino-4-chloro-5-(trifluoromethyl)aniline; 4-Chloro-5-trifluoromethyl-o-phenylenediamine; 4-Chloro-5-(trifluoromethyl)benzene-1,2-diamine; 2-Chloro-4,5-diaminobenzotrifluoride 97%

Database IDs

• CAS Number: 157590-59-5
• MDL Number: MFCD00119550
• PubChem SID: 162049853
• PubChem CID: 2773497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7963821
• LogD (pH = 7.4): 1.7972757
• Log P: 1.7972871
• Molar Refractivity: 46.2373 cm^3
• Polarizability: 15.845557 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63 °C; 61-63°C; 61-63°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%