4-({4-[(2H2)amino](3,5-2H2)phenyl}methyl)(2,6-2H2)aniline

• ChemBase ID: 136417
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: c1cc(ccc1N)Cc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)Cc1ccc(cc1)N
• InChI: InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2
• InChIKey: YBRVSVVVWCFQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(^2H₂)amino](3,5-^2H₂)phenyl}methyl)(2,6-^2H₂)aniline
• IUPAC Traditional name: 4-({4-[(^2H₂)amino](3,5-^2H₂)phenyl}methyl)(2,6-^2H₂)aniline
• Synonyms: 4,4′-Diaminodiphenylmethane-d8; 4,4′-Methylenedianiline-2,2′,6,6′,N,N,N′,N′-d8

Database IDs

• MDL Number: MFCD06658834
• PubChem SID: 162230687
• PubChem CID: 71309794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3223531
• LogD (pH = 7.4): 2.4060383
• Log P: 2.407188
• Molar Refractivity: 65.196 cm^3
• Polarizability: 24.034214 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91 °C(lit.)
• Boiling Point: 242 °C/2 mmHg(lit.)
• Flash Point: 230 °C; 446 °F
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-39/23/24/25-43-48/20/21/22-51/53-68
• Safety Statements: 53-45-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H341-H350-H370-H373-H411
• GHS Precautionary statements: P201-P260-P273-P280-P307 + P311

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 206.15 by atom % calculation
• Empirical Formula (Hill Notation): C13D8H6N2

DETAILS

Sigma Aldrich - 733911

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.