4-[4-amino(2H4)phenyl](2H4)aniline

• ChemBase ID: 139691
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: c1cc(ccc1c1ccc(cc1)N)N
• Canonical SMILES: Nc1ccc(cc1)c1ccc(cc1)N
• InChI: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2
• InChIKey: HFACYLZERDEVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-amino(^2H₄)phenyl](^2H₄)aniline
• IUPAC Traditional name: 4-[4-amino(^2H₄)phenyl](^2H₄)aniline
• Synonyms: 4,4′-Diamino(biphenyl-d8); Benzidine-(rings-d8); 4,4′-二氨基联苯; 联苯胺

Database IDs

• CAS Number: 92890-63-6
• MDL Number: MFCD00143662
• PubChem SID: 162233939; 24874848
• PubChem CID: 16213883

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: 23.708586 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-128 °C(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1885
• 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
• RID/ADR: UN 1885 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 192.13 by atom % calculation
• Empirical Formula (Hill Notation): C12D8H4N2

DETAILS

Sigma Aldrich - 617490

Packaging
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.