5-benzoyl-4-hydroxy-2-methoxybenzene-1-sulfonic acid

• ChemBase ID: 75416
• Molecular Formular: C14H12O6S
• Molecular Mass: 308.30648
• Monoisotopic Mass: 308.0354591
• SMILES: O=C(c1c(cc(c(c1)S(=O)(=O)O)OC)O)c1ccccc1
• Canonical SMILES: COc1cc(O)c(cc1S(=O)(=O)O)C(=O)c1ccccc1
• InChI: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
• InChIKey: CXVGEDCSTKKODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-4-hydroxy-2-methoxybenzene-1-sulfonic acid
• IUPAC Traditional name: sungard
• Synonyms: 2-Hydroxy-4-methoxybenzophenone-5-sulphonic acid; Benzophenone-4; Sulisobenzone; 5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid; 2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid hydrate; HMBS; 2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid; Sulisobenzone; 5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid; UV Absorber HMBS; 5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid; 2-HYDROXY-4-METHOXY-5-SULFOBENZOPHENONE; 5-苯甲酰基-4-羟基-2-甲氧基苯磺酸; 2-羟基-4-甲氧基二苯甲酮-5-磺酸水合物; 2-羟基-4-甲氧基二苯甲酮-5-磺酸; 舒利苯酮; 2-羟基-4-甲氧基-5-磺酸二苯甲酮; 5-苯甲酰基-4-羟基-2-甲氧基苯磺酸; 紫外线吸收剂 HMBS

Database IDs

• CAS Number: 4065-45-6
• EC Number: 223-772-2
• MDL Number: MFCD00024962; MFCD00977409
• Beilstein Number: 2889165
• Merck Index: 148983
• PubChem SID: 162040334; 24846368; 24849809
• PubChem CID: 19988
• Chemspider ID: 18829
• KEGG ID: D05964
• Unique Ingredient Identifier: 1W6L629B4K
• Wikipedia Title: Sulisobenzone

CALCULATED PROPERTIES

• Acid pKa: -2.415744
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.39052874
• LogD (pH = 7.4): -0.43915462
• Log P: 2.802269
• Molar Refractivity: 75.7001 cm^3
• Polarizability: 29.75385 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1 g per 4 mL in water
• Apperance: Light-tan powder
• Melting Point: 108-112°C; 145°C
• pH: 1-2 (20 °C, 1%)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DB5044300
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 1759
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: II
• Australian Hazchem: 2X
• Risk Statements: 36/37/38; R:34
• Safety Statements: 26-36; 26-37; S:26-27/28-36/37/39-46-64
• EU Classification: C10
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 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: ≥97.0% (HPLC); ≥98% (HPLC); 95+%; 97%; tech. 85%, may cont. up to 10% 2-propanol
• Impurities: ≤10% water; ≤2% water (Karl Fischer)
• Empirical Formula (Hill Notation): C14H12O6S

DETAILS

MP Biomedicals - 02157463

Crystalline