2-chloro-3-methoxybenzaldehyde

• ChemBase ID: 142982
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: COc1cccc(c1Cl)C=O
• Canonical SMILES: COc1cccc(c1Cl)C=O
• InChI: InChI=1S/C8H7ClO2/c1-11-7-4-2-3-6(5-10)8(7)9/h2-5H,1H3
• InChIKey: XKLMLKSXPIITAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methoxybenzaldehyde
• IUPAC Traditional name: 2-chloro-3-methoxybenzaldehyde
• Synonyms: 2-Chloro-3-methoxybenzaldehyde; 2-氯-3-甲氧基苯甲醛

Database IDs

• CAS Number: 54881-49-1
• MDL Number: MFCD07369787
• PubChem SID: 24884091; 162237208
• PubChem CID: 12575695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1321216
• LogD (pH = 7.4): 2.1321216
• Log P: 2.1321216
• Molar Refractivity: 43.91 cm^3
• Polarizability: 16.667393 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-58 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38-50
• Safety Statements: 26-36-45-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: H3COC6H3(Cl)CHO

DETAILS

Sigma Aldrich - 655244

Packaging
1, 5 g in glass bottle