1-N-(4-chlorophenyl)benzene-1,2-diamine

• ChemBase ID: 145988
• Molecular Formular: C12H11ClN2
• Molecular Mass: 218.68214
• Monoisotopic Mass: 218.06107604
• SMILES: c1ccc(c(c1)N)Nc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Nc1ccccc1N
• InChI: InChI=1S/C12H11ClN2/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8,15H,14H2
• InChIKey: WEUBIWJPIRTWDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(4-chlorophenyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(4-chlorophenyl)benzene-1,2-diamine
• Synonyms: 2-Amino-4′-chlorodiphenylamine; N-(4-Chlorophenyl)-1,2-phenylenediamine; (2-aminophenyl)(4-chlorophenyl)amine; 2-氨基-4′-氯二苯胺; N-(4-氯苯基)-1,2-苯二胺

Database IDs

• CAS Number: 68817-71-0
• EC Number: 272-391-8
• MDL Number: MFCD00007686
• PubChem SID: 162240188; 24859670
• PubChem CID: 522323

CALCULATED PROPERTIES

• Acid pKa: 19.370108
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1854842
• LogD (pH = 7.4): 3.1882548
• Log P: 3.1882904
• Molar Refractivity: 64.0494 cm^3
• Polarizability: 24.052414 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-119 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClC6H4NHC6H4NH2

DETAILS

Sigma Aldrich - 327522

Packaging
25 g in glass bottle