(2H4)benzene-1,4-di(2H2)amine

• ChemBase ID: 136799
• 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-di(^2H₂)amine
• IUPAC Traditional name: (^2H₄)benzene-1,4-di(^2H₂)amine
• Synonyms: 1,4-Benzenediamine-d8; 1,4-Diaminobenzene-d8; 1,4-Phenylenediamine-d8; 1,4-二氨基苯-d8; 对苯二胺-d8; 1,4-苯二胺-d8

Database IDs

• CAS Number: 153200-73-8
• MDL Number: MFCD00190417
• PubChem SID: 162231068; 24872637
• PubChem CID: 16213504

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: 12.634726 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-143 °C(lit.)
• Boiling Point: 267 °C(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1673
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38-40-42/43
• Safety Statements: 26-36/37/39-45
• RID/ADR: UN 1673 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 116.03 by atom % calculation
• Linear Formula: C6D4(ND2)2

DETAILS

Sigma Aldrich - 491144

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.