3-chloro-2-methoxyaniline

• ChemBase ID: 92641
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: O(c1c(cccc1Cl)N)C
• Canonical SMILES: COc1c(N)cccc1Cl
• InChI: InChI=1S/C7H8ClNO/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,9H2,1H3
• InChIKey: VPZJHTWLWKFPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methoxyaniline
• IUPAC Traditional name: 3-chloro-2-methoxyaniline
• Synonyms: 3-Chloro-2-methoxyaniline; 3-Chloro-o-anisidine; 3-Chloro-o-anisidine; 3-Chloro-2-methoxyaniline; 3-氯-2-甲氧基苯胺; 3-氯邻茴香胺

Database IDs

• CAS Number: 51114-68-2
• MDL Number: MFCD00060607
• PubChem SID: 24848989; 162079339
• PubChem CID: 142816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5854013
• LogD (pH = 7.4): 1.5906262
• Log P: 1.5906932
• Molar Refractivity: 42.0264 cm^3
• Polarizability: 15.88538 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.878

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: ClC6H3(OCH3)NH2

DETAILS

Sigma Aldrich - 149942

Packaging
1, 5 g in glass bottle