2-chloro-5-methoxyaniline hydrochloride

• ChemBase ID: 89050
• Molecular Formular: C7H9Cl2NO
• Molecular Mass: 194.05846
• Monoisotopic Mass: 193.00611927
• SMILES: Nc1c(ccc(c1)OC)Cl.Cl
• Canonical SMILES: COc1ccc(c(c1)N)Cl.Cl
• InChI: InChI=1S/C7H8ClNO.ClH/c1-10-5-2-3-6(8)7(9)4-5;/h2-4H,9H2,1H3;1H
• InChIKey: NQWBPXKJBZYGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methoxyaniline hydrochloride
• IUPAC Traditional name: 2-chloro-5-methoxyaniline hydrochloride
• Synonyms: 2-chloro-5-methoxyanilinium chloride; 2-Chloro-5-methoxyaniline hydrochloride; 6-Chloro-m-anisidine hydrochloride; 6-Chloro-m-anisidine hydrochloride; 2-Chloro-5-methoxyaniline hydrochloride; 2-Chloro-5-methoxyaniline 盐酸盐; 2-氯-5-甲氧基苯胺 盐酸盐

Database IDs

• CAS Number: 85006-21-9
• EC Number: 285-050-3
• MDL Number: MFCD00012962
• PubChem SID: 24849150; 162075936
• PubChem CID: 2723900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5904186
• LogD (pH = 7.4): 1.5906898
• Log P: 1.5906932
• Molar Refractivity: 42.0264 cm^3
• Polarizability: 15.8613405 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C; 207 °C (dec.)(lit.); 207(dec)°C
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 95%; 96%; 97%
• Linear Formula: ClC6H3(OCH3)NH2·HCl

DETAILS

Sigma Aldrich - 151602

Packaging
5, 25 g in glass bottle