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4065-45-6 molecular structure
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5-benzoyl-4-hydroxy-2-methoxybenzene-1-sulfonic acid

ChemBase ID: 75416
Molecular Formular: C14H12O6S
Molecular Mass: 308.30648
Monoisotopic Mass: 308.0354591
SMILES and InChIs

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

Cite this record

CBID:75416 http://www.chembase.cn/molecule-75416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.415744  H Acceptors
H Donor LogD (pH = 5.5) 0.39052874 
LogD (pH = 7.4) -0.43915462  Log P 2.802269 
Molar Refractivity 75.7001 cm3 Polarizability 29.75385 Å3
Polar Surface Area 100.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
1 g per 4 mL in water expand Show data source
Apperance
Light-tan powder expand Show data source
Melting Point
108-112°C expand Show data source
145°C expand Show data source
pH
1-2 (20 °C, 1%) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
DB5044300 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1759 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
36/37/38 expand Show data source
R:34 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
S:26-27/28-36/37/39-46-64 expand Show data source
EU Classification
C10 expand Show data source
EU Hazard Identification Number
8B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
≥98% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
tech. 85%, may cont. up to 10% 2-propanol expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤10% water expand Show data source
≤2% water (Karl Fischer) expand Show data source
Empirical Formula (Hill Notation)
C14H12O6S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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