4-(4-aminophenyl)aniline dihydrochloride

• ChemBase ID: 122878
• Molecular Formular: C12H14Cl2N2
• Molecular Mass: 257.15896
• Monoisotopic Mass: 256.05340382
• SMILES: c1(c2ccc(N)cc2)ccc(N)cc1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)c1ccc(cc1)N.Cl.Cl
• InChI: InChI=1S/C12H12N2.2ClH/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;;/h1-8H,13-14H2;2*1H
• InChIKey: RUAXWVDEYJEWRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenyl)aniline dihydrochloride
• IUPAC Traditional name: benzidine dihydrochloride
• Synonyms: 4,4′-Diaminobiphenyl dihydrochloride; Benzidine dihydrochloride; benzidine dihydrochloride; 4,4′-二氨基联苯 二盐酸盐; 联苯胺 二盐酸盐

Database IDs

• CAS Number: 531-85-1
• EC Number: 208-519-6
• MDL Number: MFCD00040389
• Beilstein Number: 3914846
• PubChem SID: 24891713; 162217231; 24847455
• PubChem CID: 10754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8946791
• LogD (pH = 7.4): 1.9617064
• Log P: 1.9626193
• Molar Refractivity: 60.595 cm^3
• Polarizability: 23.672102 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C

Safety Information

• RTECS: DD0600000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 45-22-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H350-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥99% (titration); ≥99.0%; ≥99.0% (AT)
• Concentration: .08-1.2 mg/mL (lot-specific value provided)
• Grade: for experimental carcinogenesis
• Salt Data: 2 HCl
• Ignition Residue: ≤0.05%
• Empirical Formula (Hill Notation): C12H12N2 · 2HCl

DETAILS

Sigma Aldrich - B3383

Biochem/physiol Actions
Tumor initiator in mammary glands of experimental animal.1
Warning
Cancer suspect agent.

Sigma Aldrich - 12125

Other Notes
Indicator of carcinogenicity in bioassay studies1; For the detection of horseradish peroxidase in histochemical studies2,3
Sales restrictions may apply
Warning
Cancer suspect agent.