2-(naphthalen-1-yl)ethan-1-amine hydrochloride

• ChemBase ID: 140053
• Molecular Formular: C12H14ClN
• Molecular Mass: 207.69926
• Monoisotopic Mass: 207.08147713
• SMILES: c1ccc2c(c1)cccc2CCN.Cl
• Canonical SMILES: NCCc1cccc2c1cccc2.Cl
• InChI: InChI=1S/C12H13N.ClH/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11;/h1-7H,8-9,13H2;1H
• InChIKey: IIQLCIPKSPJKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(naphthalen-1-yl)ethanamine hydrochloride
• Synonyms: 1-Naphthaleneethanamine hydrochloride; 1-Naphthaleneethylamine hydrochloride; 2-(1-Naphthyl)ethylamine hydrochloride; 2-(naphthalen-1-yl)ethan-1-amine hydrochloride; 1-萘乙胺 盐酸盐; 1-萘基乙胺 盐酸盐; 2-(1-萘基)乙胺 盐酸盐

Database IDs

• CAS Number: 942-05-2
• MDL Number: MFCD08276817
• PubChem SID: 162234298; 24884538
• PubChem CID: 12370437

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6306495
• LogD (pH = 7.4): 0.10348385
• Log P: 2.3771522
• Molar Refractivity: 55.7366 cm^3
• Polarizability: 23.159702 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C; 247-259 °C
• Hydrophobicity(logP): 2.607

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H14ClN

DETAILS

Sigma Aldrich - 661694

Packaging
1 g in glass bottle
500 mg in glass bottle