(3-chloro-4-methoxyphenyl)methanamine hydrochloride

• ChemBase ID: 42145
• Molecular Formular: C8H11Cl2NO
• Molecular Mass: 208.08504
• Monoisotopic Mass: 207.02176934
• SMILES: c1(c(ccc(c1)CN)OC)Cl.Cl
• Canonical SMILES: NCc1ccc(c(c1)Cl)OC.Cl
• InChI: InChI=1S/C8H10ClNO.ClH/c1-11-8-3-2-6(5-10)4-7(8)9;/h2-4H,5,10H2,1H3;1H
• InChIKey: IKWWOZCEHOYKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-methoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (3-chloro-4-methoxyphenyl)methanamine hydrochloride
• Synonyms: 3-Chloro-4-methoxybenzylamine hydrochloride; 4-(Aminomethyl)-2-chloroanisole hydrochloride; 3-Chloro-4-methoxybenzylamine hydrochloride 95%; 3-Chloro-4-methoxybenzylamine hydrochloride; (3-Chloro-4-methoxyphenyl)methanamine hydrochloride; 3-氯-4-甲氧基苄胺盐酸

Database IDs

• CAS Number: 115514-77-7; 41965-95-1
• MDL Number: MFCD01211460
• PubChem SID: 162046908; 24884289
• PubChem CID: 2764287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4307075
• LogD (pH = 7.4): -0.40737617
• Log P: 1.5453876
• Molar Refractivity: 45.7994 cm^3
• Polarizability: 18.093565 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-255 °C(lit.); 250-255°C; 254 - 256 °C; 254-256°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-41
• Safety Statements: 26-39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H11Cl2NO

DETAILS

Sigma Aldrich - 657441

Packaging
5 g in glass bottle