2-formylbenzoic acid

• ChemBase ID: 69793
• Molecular Formular: C8H6O3
• Molecular Mass: 150.13144
• Monoisotopic Mass: 150.03169405
• SMILES: C(=O)c1c(cccc1)C(=O)O
• Canonical SMILES: O=Cc1ccccc1C(=O)O
• InChI: InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)
• InChIKey: DYNFCHNNOHNJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formylbenzoic acid
• IUPAC Traditional name: 2-formylbenzoic acid; 2-carboxybenzaldehyde
• Synonyms: 2-Carboxybenzaldehyde; 2-Carboxybenzaldehyde; 2-Formylbenzoic acid; o-CARBOXYBENZALDEHYDE; 2-Formylbenzoic acid; 3-Hydroxyphthalide; Phthalaldehydic acid; 2-Carboxybenzaldehyde; 2-甲酰苯甲酸; 3-羟基苯酞; 邻甲酰苯甲酸; 2-羧基苯甲醛

Database IDs

• CAS Number: 119-67-5
• EC Number: 204-342-3
• MDL Number: MFCD00003336
• Beilstein Number: 742381
• PubChem SID: 24847258; 162035518
• PubChem CID: 8406

CALCULATED PROPERTIES

• Acid pKa: 4.1603265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.012971368
• LogD (pH = 7.4): -1.7167237
• Log P: 1.3433311
• Molar Refractivity: 39.8982 cm^3
• Polarizability: 14.582739 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96 °C(lit.); 94-96°C; 97-101°C
• Flash Point: 198°C(388°F)
• Density: 1.404

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• RTECS: TH7015000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• 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+%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C8H6O3

DETAILS

MP Biomedicals - 05207256

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 116017

Packaging
25, 100 g in poly bottle

REFERENCES

• The aldehyde is in equilibrium with the cyclic lactol, which reacts with both alkyl and aryl Grignard reagents to give substituted phthalides: Tetrahedron, 44, 2903 (1988):