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118-58-1 molecular structure
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benzyl 2-hydroxybenzoate

ChemBase ID: 110081
Molecular Formular: C14H12O3
Molecular Mass: 228.24328
Monoisotopic Mass: 228.07864424
SMILES and InChIs

SMILES:
Oc1ccccc1C(=O)OCc1ccccc1
Canonical SMILES:
O=C(c1ccccc1O)OCc1ccccc1
InChI:
InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2
InChIKey:
ZCTQGTTXIYCGGC-UHFFFAOYSA-N

Cite this record

CBID:110081 http://www.chembase.cn/molecule-110081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 2-hydroxybenzoate
IUPAC Traditional name
benzyl salicylate
Synonyms
Salicylic acid benzyl ester
Benzyl 2-hydroxybenzoate
BENZYL SALICYLATE
Benzyl 2-hydroxybenzoate
Benzyl salicylate
2-羟基苯甲酸苄酯
水杨酸苄酯
CAS Number
118-58-1
EC Number
204-262-9
MDL Number
MFCD00020034
Beilstein Number
2115365
Merck Index
141144
PubChem SID
24847092
24888191
162095797
24900671
PubChem CID
8363
CHEMBL
460124
Chemspider ID
8060
FEMA ID
2151
Wikipedia Title
Benzyl_salicylate
Council of Europe Number
436
Flavis Number
9.752

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.715459  H Acceptors
H Donor LogD (pH = 5.5) 4.0476046 
LogD (pH = 7.4) 4.0455513  Log P 4.047631 
Molar Refractivity 64.6768 cm3 Polarizability 24.941286 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
Colorless liquid expand Show data source
Melting Point
18-20°C expand Show data source
Boiling Point
168-170 °C/5 mmHg(lit.) expand Show data source
190°C/14mm expand Show data source
Flash Point
137°C(278°F) expand Show data source
180 °C expand Show data source
356 °F expand Show data source
Density
1.17 g/cm3 expand Show data source
1.170 expand Show data source
1.176 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5804 expand Show data source
n20/D 1.581 expand Show data source
n20/D 1.581(lit.) expand Show data source
Transition Temperature
solidification point 24 °C(lit.) expand Show data source
Organoleptic
floral; sweet expand Show data source
RTECS
VO1750000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
2 expand Show data source
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-37 expand Show data source
26-36 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
H315-H319-H335-H303 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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥99.0% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
Kosher expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Acid Value
≤5 expand Show data source
Linear Formula
2-(HO)C6H4CO2CH2C6H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213677 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 112380 external link
Packaging
1 kg in glass bottle
250 g in glass bottle
Sigma Aldrich - W215104 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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