4-formylbenzoic acid

• ChemBase ID: 69605
• Molecular Formular: C8H6O3
• Molecular Mass: 150.13144
• Monoisotopic Mass: 150.03169405
• SMILES: C(=O)(c1ccc(cc1)C=O)O
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
• InChIKey: GOUHYARYYWKXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylbenzoic acid
• IUPAC Traditional name: 4-formylbenzoic acid
• Synonyms: 4-Carboxybenzaldehyde; 4-Carboxylbenzaldehyde; NSC 15797; Terephthalaldehyde Acid; Terephthaldehydic Acid; p-Benzoic Acid Aldehyde; p-Carboxybenzaldehyde; p-Formylbenzoic Acid; 4-Formylbenzoic acid; Benzaldehyde-4-carboxylic acid; Terephthalaldehydic acid; 4-Formylbenzoic acid; p-CARBOXYBENZALDEHYDE; 4-Formylbenzoic acid; 4-Carboxybenzaldehyde; 4-羧基苯甲醛; 对醛基苯甲酸; 苯甲醛对羧酸; 对甲酰基苯甲酸; 4-羧基苯甲醛

Database IDs

• CAS Number: 619-66-9
• EC Number: 210-607-4
• MDL Number: MFCD00006951
• Beilstein Number: 471734
• PubChem SID: 24847634; 162035331; 24853080
• PubChem CID: 12088

CALCULATED PROPERTIES

• Acid pKa: 3.7959626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36276403
• LogD (pH = 7.4): -1.920901
• Log P: 1.3433311
• Molar Refractivity: 39.8982 cm^3
• Polarizability: 14.580699 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Light Tan Solid
• Melting Point: 247 °C(lit.); 247°C; 249-255°C (dec.); ca 245°C; ca 247°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Air Sensitive; IRRITANT; Irritant
• RTECS: WZ0440000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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: ≥95.0% (T); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: HO2CC6H4CHO

DETAILS

MP Biomedicals - 05205802

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 124915

Packaging
10, 25, 100 g in poly bottle

Toronto Research Chemicals - F697400

A metabolite of aldehydes.

REFERENCES

• Shiobara, Y., et al.: Xenobiotica, 9, 157 (1979)