2-propoxybenzoic acid

• ChemBase ID: 177017
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1ccc(c(c1)OCCC)C(=O)O
• Canonical SMILES: CCCOc1ccccc1C(=O)O
• InChI: InChI=1S/C10H12O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: OXOWWPXTTOCKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxybenzoic acid
• IUPAC Traditional name: 2-propoxybenzoic acid
• Synonyms: Salicylic Acid Propyl Ether; o-Propoxybenzoic Acid; 2-Propoxybenzoic Acid; 2-n-Propoxybenzoic acid; 2-正丙氧基苯甲酸

Database IDs

• CAS Number: 2100-31-4
• EC Number: 000-000-0
• MDL Number: MFCD01075687
• Beilstein Number: 3089998
• PubChem SID: 164232927
• PubChem CID: 539215

CALCULATED PROPERTIES

• Acid pKa: 3.7201457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5731444
• LogD (pH = 7.4): -0.9447568
• Log P: 2.3524878
• Molar Refractivity: 49.05 cm^3
• Polarizability: 18.86349 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%; 98+%

DETAILS

Toronto Research Chemicals - P831280

2-Propoxybenzoic Acid is a salicylic acid derivative used in the preparation of inhibitors of tyrosinase or hyaluronidase. 2-Propoxybenzoic Acid is a very potent inhibitior of collagen-induced aggregation of human platelets

REFERENCES

• Nomura, M. et al.: Nip. Kag. Kai., 12, 986 (1995)
• Mills, D.G. et al.: Life Sci., 14, 673 (1995)