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58249-87-9 molecular structure
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[2-(carbonochloridoyl)phenyl]methyl benzoate

ChemBase ID: 152838
Molecular Formular: C15H11ClO3
Molecular Mass: 274.69904
Monoisotopic Mass: 274.03967189
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)OCc1ccccc1C(=O)Cl
Canonical SMILES:
O=C(c1ccccc1)OCc1ccccc1C(=O)Cl
InChI:
InChI=1S/C15H11ClO3/c16-14(17)13-9-5-4-8-12(13)10-19-15(18)11-6-2-1-3-7-11/h1-9H,10H2
InChIKey:
UDEQFYWNFHWPRH-UHFFFAOYSA-N

Cite this record

CBID:152838 http://www.chembase.cn/molecule-152838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(carbonochloridoyl)phenyl]methyl benzoate
IUPAC Traditional name
[2-(carbonochloridoyl)phenyl]methyl benzoate
Synonyms
2-(Hydroxymethyl)benzoyl chloride benzoate
2-(Benzoyloxymethyl)benzoyl chloride
2-(羟甲基)苯甲酰氯苯甲酸酯
2-(苯甲酰氧甲基)苯甲酰氯
CAS Number
58249-87-9
EC Number
261-186-9
MDL Number
MFCD00042609
Beilstein Number
2131346
PubChem SID
24847959
162246981
PubChem CID
94004

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
13032 external link Add to cart Please log in.
Data Source Data ID
PubChem 94004 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 3.8921084  Log P 3.8921084 
Molar Refractivity 73.8106 cm3 Polarizability 28.089354 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.8921084 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-61 °C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (AT) expand Show data source
Contains
~1% CaCO3 as stabilizer expand Show data source
Empirical Formula (Hill Notation)
C15H11ClO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 13032 external link
Other Notes
Reagent for a novel amine protection which gives amides the lability of esters1
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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