4-chloro-5-fluorobenzene-1,2-diamine

• ChemBase ID: 8770
• Molecular Formular: C6H6ClFN2
• Molecular Mass: 160.5766432
• Monoisotopic Mass: 160.0203541
• SMILES: c1(N)c(N)cc(Cl)c(F)c1
• Canonical SMILES: Nc1cc(Cl)c(cc1N)F
• InChI: InChI=1S/C6H6ClFN2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2
• InChIKey: BSMPRJISGCTCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluorobenzene-1,2-diamine
• IUPAC Traditional name: 4-chloro-5-fluorobenzene-1,2-diamine
• Synonyms: 4-Chloro-5-fluorophenylene-1,2-diamine; 5-Chloro-4-fluorophenylene-1,2-diamine; 1-Chloro-4,5-diamino-2-fluorobenzene; 4-Chloro-5-fluorobenzene-1,2-diamine 98%; 4-chloro-5-fluorobenzene-1,2-diamine; 1,2-Diamino-4-chloro-5-fluorobenzene; 1,2-Diamino-4-chloro-5-fluorobenzene; 4-Chloro-1,2-diamino-5-fluorobenzene; 4-Chloro-5-fluoro-o-phenylenediamine; 4-氯-5-氟-邻苯二胺

Database IDs

• CAS Number: 139512-70-2
• MDL Number: MFCD00042485
• PubChem SID: 160972077
• PubChem CID: 735773

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0610093
• LogD (pH = 7.4): 1.0621263
• Log P: 1.0621405
• Molar Refractivity: 40.48 cm^3
• Polarizability: 14.253591 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C; 110-114°C; 110-114°C

Safety Information

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