(2H4)benzene-1,4-diamine

• ChemBase ID: 147306
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: c1cc(ccc1N)N
• Canonical SMILES: Nc1ccc(cc1)N
• InChI: InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2
• InChIKey: CBCKQZAAMUWICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)benzene-1,4-diamine
• IUPAC Traditional name: (^2H₄)benzene-1,4-diamine
• Synonyms: 1,4-Diaminobenzene-2,3,5,6-d4; 1,4-Benzene-d4-diamine; 1,4-Phenylenediamine-2,3,5,6-d4; 1,4-Benzenediamine-d4; p-Phenylenediamine-d4; (4-Aminophenyl)amine-d4; 1,4-Diaminobenzene-d4; 1,4-Diaminobenzol-d4; 1,4-Phenylenediamine-d4; 4-Aminoaniline-d4; 4-Phenylenediamine-d4; Benzofur D-d4; C.I. Developer 13-d4; Developer PF-d4; Fouramine D-d4; Peltol D-d4; Fourrine 1-d4; Fourrine D-d4; p-Diaminobenzene-d4; PPD-d4; 1,4-Phenylenediamine-d4; 1,4-二氨基苯-2,3,5,6-d4; 对苯二胺-d4; 1,4-苯二胺-2,3,5,6-d4

Database IDs

• CAS Number: 119516-83-5
• MDL Number: MFCD00190416
• PubChem SID: 162241496; 24872277
• PubChem CID: 16213352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.66595453
• LogD (pH = 7.4): 0.2688585
• Log P: 0.3153939
• Molar Refractivity: 35.4588 cm^3
• Polarizability: 12.632998 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Brown Solid
• Melting Point: 143-145 °C(lit.); 143-145°C
• Boiling Point: 267 °C(lit.)
• Mass Shift: M+4

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1673
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36-43-50/53
• Safety Statements: 28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H317-H319-H331-H410
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P311
• RID/ADR: UN 1673 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 112.09 by atom % calculation
• Linear Formula: C6D4(NH2)2

DETAILS

Sigma Aldrich - 487473

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - P319847

1,4-Phenylenediamine (P319845). A hair dye component, paraphenylenediamine, as a contact allergen for treatment of inflammatory diseases.

REFERENCES

• Chugh, K., et al.: J. Med., 13, 131 (1982)
• Baud, F., et al.: J. Toxicol. Med., 4, 279 (1982)
• Ashraf, W., et al.: Human Exp. Toxicol., 13, 167 (1982)