4-[(4-aminophenyl)(13C)methyl]aniline

• ChemBase ID: 149612
• Molecular Formular: C13H14N2
• Molecular Mass: 199.25631484
• Monoisotopic Mass: 199.1190533
• SMILES: c1cc(ccc1[13CH2]c1ccc(cc1)N)N
• Canonical SMILES: Nc1ccc(cc1)[13CH2]c1ccc(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/i9+1
• InChIKey: YBRVSVVVWCFQMG-QBZHADDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminophenyl)(^1^3C)methyl]aniline
• IUPAC Traditional name: 4-[(4-aminophenyl)(^1^3C)methyl]aniline
• Synonyms: 4,4′-Methylene-13C-dianiline; 4,4′-亚甲基-13C-二苯胺

Database IDs

• CAS Number: 190778-00-8
• MDL Number: MFCD01075582
• PubChem SID: 24872372; 162243775
• PubChem CID: 16213386

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: 24.011581 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92 °C
• Flash Point: 230 °C; 446 °F
• Mass Shift: M+1

Safety Information

• UN Number: 2651
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H310-H319-H341-H350-H370
• GHS Precautionary statements: P201-P260-P280-P302 + P350-P305 + P351 + P338-P310
• RID/ADR: UN 2651 6.1/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 199.26 by atom % calculation
• Linear Formula: 13CH2(C6H4NH2)2

DETAILS

Sigma Aldrich - 491500

Packaging
250 mg 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.