4-(4-amino-3-chlorophenyl)-2-chloroaniline dihydrochloride

• ChemBase ID: 131658
• Molecular Formular: C12H12Cl4N2
• Molecular Mass: 326.04908
• Monoisotopic Mass: 323.97545911
• SMILES: c1cc(c(cc1c1ccc(c(c1)Cl)N)Cl)N.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N.Cl.Cl
• InChI: InChI=1S/C12H10Cl2N2.2ClH/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;;/h1-6H,15-16H2;2*1H
• InChIKey: BXAONUZFBUNTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-3-chlorophenyl)-2-chloroaniline dihydrochloride
• IUPAC Traditional name: 3,3'-dichlorobenzidine dihydrochloride
• Synonyms: 3,3′-Dichlorobenzidine dihydrochloride; 3,3′-二氯联苯胺 二盐酸盐

Database IDs

• CAS Number: 612-83-9
• EC Number: 210-323-0
• MDL Number: MFCD00040388
• PubChem SID: 24869773; 24894118; 162225935
• PubChem CID: 11933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1694922
• LogD (pH = 7.4): 3.1706934
• Log P: 3.1707087
• Molar Refractivity: 70.2046 cm^3
• Polarizability: 27.273998 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DD0550000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-21-43-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H317-H350-H410
• GHS Precautionary statements: P201-P273-P280-P308 + P313-P501
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C12H10Cl2N2 · 2HCl

DETAILS

Sigma Aldrich - D9886

Biochem/physiol Actions
Industrial carcinogen that induces liver and bladder tumors in laboratory animals.
Other Notes
An important intermediate in the production of diarylide azo pigments and a known animal carcinogen. Environmental pollutant.

Sigma Aldrich - 31641

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.

Sigma Aldrich - 46093

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.