3-formylbenzoic acid

• ChemBase ID: 69647
• Molecular Formular: C8H6O3
• Molecular Mass: 150.13144
• Monoisotopic Mass: 150.03169405
• SMILES: C(=O)(c1cc(ccc1)C=O)O
• Canonical SMILES: O=Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)
• InChIKey: UHDNUPHSDMOGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formylbenzoic acid
• IUPAC Traditional name: 3-formylbenzoic acid
• Synonyms: Isophthalaldehydic acid; 3-Formylbenzoic acid; 3-Formylbenzoic acid; 3-Carboxybenzaldehyde; m-CARBOXYBENZALDEHYDE; 3-Formylbenzoic acid; 3-Carboxybenzaldehyde; 3-羧基苯甲醛; 异酞醛酸; 3-甲酰苯甲酸; 3-羧基苯甲醛

Database IDs

• CAS Number: 619-21-6
• EC Number: 210-585-6
• MDL Number: MFCD00039575
• Beilstein Number: 2206413
• PubChem SID: 24853930; 162035373; 24853078
• PubChem CID: 12077

CALCULATED PROPERTIES

• Acid pKa: 3.9201772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24292205
• LogD (pH = 7.4): -1.859719
• Log P: 1.3433311
• Molar Refractivity: 39.8982 cm^3
• Polarizability: 14.580181 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175 °C(lit.); 173-175°C; 173-175°C; 173-178 °C; 179 - 181°C
• Hydrophobicity(logP): 1.582

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:34-36/37/38
• Safety Statements: 26; 26-37; S:26-27/28-36/37/39-46-64
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (T); 95%; 95+%; 97%
• Grade: purum
• Linear Formula: HO2CC6H4CHO

DETAILS

MP Biomedicals - 05204357

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 232793

Packaging
1, 5 g in glass bottle