naphthalene-1,4-diamine

• ChemBase ID: 140769
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: c1ccc2c(c1)c(ccc2N)N
• Canonical SMILES: Nc1ccc(c2c1cccc2)N
• InChI: InChI=1S/C10H10N2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,11-12H2
• InChIKey: OKBVMLGZPNDWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,4-diamine
• IUPAC Traditional name: 1,4-naphthalenediamine
• Synonyms: (4-amino-1-naphthyl)amine; 1,4-Naphthalenediamine; 1,4-Diaminonaphthalene; 1,4-萘二胺; 1,4-二胺萘

Database IDs

• CAS Number: 2243-61-0
• EC Number: 218-816-2
• MDL Number: MFCD01712813
• PubChem SID: 162235009; 24884927
• PubChem CID: 16719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.70002073
• LogD (pH = 7.4): 1.288391
• Log P: 1.3048706
• Molar Refractivity: 51.909 cm^3
• Polarizability: 20.208853 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116 °C

Safety Information

• RTECS: QJ3380000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10N2

DETAILS

Sigma Aldrich - 667617

Packaging
500 mg in glass bottle