benzene-1,4-di(15N)amine

• ChemBase ID: 146981
• Molecular Formular: C6H8N2
• Molecular Mass: 110.1279378
• Monoisotopic Mass: 110.06281805
• SMILES: c1cc(ccc1[15NH2])[15NH2]
• Canonical SMILES: [15NH2]c1ccc(cc1)[15NH2]
• InChI: InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2/i7+1,8+1
• InChIKey: CBCKQZAAMUWICA-BFGUONQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,4-di(^1^5N)amine
• IUPAC Traditional name: benzene-1,4-di(^1^5N)amine
• Synonyms: 1,4-Benzenediamine-15N2; 1,4-Diamino-15N2-benzene; 1,4-Phenylenediamine-15N2; 1,4-二氨基-15N2-苯; 对苯二胺-15N2; 1,4-苯二胺-15N2

Database IDs

• CAS Number: 119516-82-4
• MDL Number: MFCD00084201
• PubChem SID: 24872276; 162241173
• PubChem CID: 16213351

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: 12.613847 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 267 °C(lit.)
• Mass Shift: M+2

Safety Information

• 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 % 15N
• Mol. Weight: mol wt 110.10 by atom % calculation
• Linear Formula: C6H4(15NH2)2

DETAILS

Sigma Aldrich - 487465

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.