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

• ChemBase ID: 120848
• Molecular Formular: C12H14ClN
• Molecular Mass: 207.69926
• Monoisotopic Mass: 207.08147713
• SMILES: c12cc(ccc1cccc2)CCN.Cl
• Canonical SMILES: NCCc1ccc2c(c1)cccc2.Cl
• InChI: InChI=1S/C12H13N.ClH/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10;/h1-6,9H,7-8,13H2;1H
• InChIKey: VJPPXKBLHHCXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2017-67-6
• MDL Number: MFCD08276819
• PubChem SID: 162215201; 24884544
• PubChem CID: 16218122

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.631958
• LogD (pH = 7.4): 0.084076226
• Log P: 2.3771522
• Molar Refractivity: 55.7366 cm^3
• Polarizability: 23.158985 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 °C (1st melting event); 241 °C (2nd melting event); 274 - 276°C; 274 °C (3rd melting event)
• Hydrophobicity(logP): 2.607

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C12H13N · HCl

DETAILS

Sigma Aldrich - 661767

Packaging
1, 5 g in glass bottle