(2H7)naphthalen-2-amine

• ChemBase ID: 134552
• Molecular Formular: C10H9N
• Molecular Mass: 143.18516
• Monoisotopic Mass: 143.07349929
• SMILES: c1ccc2cc(ccc2c1)N
• Canonical SMILES: Nc1ccc2c(c1)cccc2
• InChI: InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2
• InChIKey: JBIJLHTVPXGSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₇)naphthalen-2-amine
• IUPAC Traditional name: (^2H₇)naphthalen-2-amine
• Synonyms: 2-Aminonaphthalene-d7; β-Naphthylamine-d7; 2-Naphthalenamine-d7; 2-Naphthylamine-d7; 2-Aminonaphthalene-d7; 2-氨基萘-d7

Database IDs

• CAS Number: 93951-94-1
• MDL Number: MFCD00142864
• PubChem SID: 162228828
• PubChem CID: 46782451

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.109933
• LogD (pH = 7.4): 2.1334877
• Log P: 2.1337967
• Molar Refractivity: 47.2086 cm^3
• Polarizability: 19.162628 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White to Pale Pink Solid
• Melting Point: 109-110°C; 111-113 °C(lit.)
• Boiling Point: 306 °C(lit.)
• Mass Shift: M+7

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1650
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 45-22-51/53
• Safety Statements: 53-45-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H350-H411
• GHS Precautionary statements: P201-P273-P308 + P313
• RID/ADR: UN 1650 6.1/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 150.09 by atom % calculation
• Empirical Formula (Hill Notation): C10D7H2N

DETAILS

Sigma Aldrich - 578592

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.

Toronto Research Chemicals - N378012

It is listed as a known human carcinogen. Used in manufacturing of dyes, as antioxidant in rubber.

REFERENCES

• IARC Monographs, 4, 97 (1974)