5-(aminomethyl)-2-methoxyphenol hydrochloride

• ChemBase ID: 76433
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: NCc1cc(c(cc1)OC)O.Cl
• Canonical SMILES: NCc1ccc(c(c1)O)OC.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c1-11-8-3-2-6(5-9)4-7(8)10;/h2-4,10H,5,9H2,1H3;1H
• InChIKey: IEVBKUSXLSVMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-2-methoxyphenol hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)-2-methoxyphenol hydrochloride
• Synonyms: 3-Hydroxy-4-methoxybenzylamine hydrochloride; 4-(Aminomethyl)-2-hydroxyanisole hydrochloride; 5-(Aminomethyl)-2-methoxyphenol hydrochloride 97%; 3-Hydroxy-4-methoxybenzylamine hydrochloride; 5-(aminomethyl)-2-methoxyphenol hydrochloride; 3-羟基-4-甲氧基苄胺盐酸盐

Database IDs

• CAS Number: 42365-68-4
• MDL Number: MFCD05664377
• PubChem SID: 162041338; 24882411
• PubChem CID: 16217646

CALCULATED PROPERTIES

• Acid pKa: 9.979657
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2938094
• LogD (pH = 7.4): -1.0645893
• Log P: 0.2052234
• Molar Refractivity: 42.9755 cm^3
• Polarizability: 16.812885 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C; 190-195 °C(lit.); 190-195°C
• Hydrophobicity(logP): 0.276

Safety Information

• Storage Warning: Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H11NO2 · HCl

DETAILS

Sigma Aldrich - 631337

Packaging
5 g in glass bottle