methyl 3-formyl-4-hydroxybenzoate

• ChemBase ID: 91318
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: O=C(c1cc(c(cc1)O)C=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)C=O)O
• InChI: InChI=1S/C9H8O4/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-5,11H,1H3
• InChIKey: ADSJCWKOKYOJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-formyl-4-hydroxybenzoate
• IUPAC Traditional name: methyl 3-formyl-4-hydroxybenzoate
• Synonyms: Methyl 3-formyl-4-hydroxybenzoate; 3-Formyl-4-hydroxybenzoesäure-methylester; 5-(Methoxycarbonyl)salicylaldehyde; Methyl 3-formyl-4-hydroxybenzoate; 5-(甲氧羰基)水杨醛; 3-甲酰基-4-羟基苯甲酸甲酯

Database IDs

• CAS Number: 24589-99-9
• MDL Number: MFCD01661473
• PubChem SID: 162078022
• PubChem CID: 212595

CALCULATED PROPERTIES

• Acid pKa: 7.4280477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0306072
• LogD (pH = 7.4): 1.7518201
• Log P: 2.0356598
• Molar Refractivity: 46.6482 cm^3
• Polarizability: 17.304754 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84 °C; 80-84°C
• Hydrophobicity(logP): 2.038

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• RTECS: DH1421520
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H8O4

DETAILS

Sigma Aldrich - 673706

Packaging
1 g in glass bottle