2-chloro-5-methoxyaniline

• ChemBase ID: 89049
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: Nc1c(ccc(c1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C7H8ClNO/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3
• InChIKey: GBOUQGUQUUPGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methoxyaniline
• IUPAC Traditional name: 2-chloro-5-methoxyaniline
• Synonyms: 3-Amino-4-chloroanisole; 6-Chloro-m-anisidine; 2-Chloro-5-methoxyaniline; 2-Chloro-5-methoxyaniline; 2-氯-5-甲氧基苯胺; 2-氯-5-甲氧基苯胺

Database IDs

• CAS Number: 2401-24-3
• EC Number: 219-277-6
• MDL Number: MFCD00047830
• Beilstein Number: 2082193
• PubChem SID: 162075935
• PubChem CID: 75460

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: 206 - 207°C; 23-27 °C; 27°C; 27°C
• Boiling Point: 135-137°C/12mm; 135-137°C/12mm
• Flash Point: >110 °C; >230 °F
• Density: 1.261 g/mL at 25 °C
• Refractive Index: 1.5865; n20/D 1.588
• Hydrophobicity(logP): 1.835

Safety Information

• Storage Warning: Toxic/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2233
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 24/25-33-36/38
• Safety Statements: 26-28-36/37-45; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H315-H319-H373; H302-H312-H315-H319-H335
• GHS Precautionary statements: P260-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98+%
• Empirical Formula (Hill Notation): C7H8ClNO

DETAILS

Sigma Aldrich - 736392

Packaging
5 g in glass bottle