2-formyl-6-methoxyphenyl acetate

• ChemBase ID: 137762
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: CC(=O)Oc1c(cccc1OC)C=O
• Canonical SMILES: COc1cccc(c1OC(=O)C)C=O
• InChI: InChI=1S/C10H10O4/c1-7(12)14-10-8(6-11)4-3-5-9(10)13-2/h3-6H,1-2H3
• InChIKey: XRERBLZFZMBKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formyl-6-methoxyphenyl acetate
• IUPAC Traditional name: 2-formyl-6-methoxyphenyl acetate
• Synonyms: 2-Acetoxy-3-anisaldehyde; 2-Acetoxy-3-methoxybenzaldehyde; 2-乙酰氧基-3-甲氧基苯甲醛

Database IDs

• CAS Number: 7150-01-8
• MDL Number: MFCD00582171
• PubChem SID: 24879324; 162232023
• PubChem CID: 251703

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1353378
• LogD (pH = 7.4): 1.1353378
• Log P: 1.1353378
• Molar Refractivity: 50.2376 cm^3
• Polarizability: 19.210314 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-77 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H3(OCOCH3)CHO

DETAILS

Sigma Aldrich - 553360

Packaging
5 g in glass bottle