2-[4-(propan-2-yl)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 140902
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: CC(C)c1ccc(cc1)CCN.Cl
• Canonical SMILES: NCCc1ccc(cc1)C(C)C.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-9(2)11-5-3-10(4-6-11)7-8-12;/h3-6,9H,7-8,12H2,1-2H3;1H
• InChIKey: NWRYIWFBCRAGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-isopropylphenyl)ethanamine hydrochloride
• Synonyms: 4-Isopropylphenethylamine hydrochloride; 4-异丙基苯乙胺 盐酸盐

Database IDs

• CAS Number: 61035-87-8
• MDL Number: MFCD01657230
• PubChem SID: 24884735; 162235140
• PubChem CID: 3045699

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3780356
• LogD (pH = 7.4): 0.31454802
• Log P: 2.6326847
• Molar Refractivity: 53.4772 cm^3
• Polarizability: 20.974298 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-172 °C

Safety Information

• RTECS: DA0306900
• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H17N · HCl

DETAILS

Sigma Aldrich - 665436

Packaging
1, 5 g in glass bottle