2-(3-chloro-4-methoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 142484
• Molecular Formular: C9H13Cl2NO
• Molecular Mass: 222.11162
• Monoisotopic Mass: 221.0374194
• SMILES: COc1ccc(cc1Cl)CCN.Cl
• Canonical SMILES: NCCc1ccc(c(c1)Cl)OC.Cl
• InChI: InChI=1S/C9H12ClNO.ClH/c1-12-9-3-2-7(4-5-11)6-8(9)10;/h2-3,6H,4-5,11H2,1H3;1H
• InChIKey: VGUBBPZQDURYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-methoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3-chloro-4-methoxyphenyl)ethanamine hydrochloride
• Synonyms: 2-(3-Chloro-4-methoxyphenyl)ethylamine hydrochloride; 3-Chloro-4-methoxyphenethylamine hydrochloride; 2-(3-氯-4-甲氧苯基)乙胺盐酸盐; 3-氯-4-甲氧基苯乙胺盐酸盐

Database IDs

• CAS Number: 7569-60-0
• MDL Number: MFCD01211461
• PubChem SID: 24884151; 162236713
• PubChem CID: 16217975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1760131
• LogD (pH = 7.4): -0.4736764
• Log P: 1.8340489
• Molar Refractivity: 50.5544 cm^3
• Polarizability: 19.858473 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C9H12ClNO · HCl

DETAILS

Sigma Aldrich - 656321

Packaging
5 g in glass bottle