9H-xanthene-9-carboxylic acid

• ChemBase ID: 84545
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: O1c2c(cccc2)C(c2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C14H10O3/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H,15,16)
• InChIKey: VSBFNCXKYIEYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-xanthene-9-carboxylic acid
• IUPAC Traditional name: xanthene-9-carboxylic acid
• Synonyms: 9H-Xanthene-9-carboxylic acid; XANTHENE-9-CARBOXYLIC ACID; Xanthene-9-carboxylic acid; 呫吨-9-甲酸; 呫吨-9-羧酸

Database IDs

• CAS Number: 82-07-5
• EC Number: 201-394-9
• MDL Number: MFCD00005059
• Beilstein Number: 174414
• PubChem SID: 24902145; 162071661
• PubChem CID: 65736

CALCULATED PROPERTIES

• Acid pKa: 3.6637216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98097557
• LogD (pH = 7.4): -0.5049013
• Log P: 2.8148258
• Molar Refractivity: 62.2179 cm^3
• Polarizability: 24.10911 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-225 °C(lit.); 221-225°C°C; ca 217°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• 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%
• Empirical Formula (Hill Notation): C14H10O3

DETAILS

MP Biomedicals - 05219839

MP Biomedicals Rare Chemical collection

Sigma Aldrich - X406

Packaging
25, 100 g in poly bottle
5 g in glass bottle