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1885-14-9 molecular structure
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phenyl chloroformate

ChemBase ID: 92298
Molecular Formular: C7H5ClO2
Molecular Mass: 156.5664
Monoisotopic Mass: 155.99780708
SMILES and InChIs

SMILES:
O(c1ccccc1)C(=O)Cl
Canonical SMILES:
ClC(=O)Oc1ccccc1
InChI:
InChI=1S/C7H5ClO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H
InChIKey:
AHWALFGBDFAJAI-UHFFFAOYSA-N

Cite this record

CBID:92298 http://www.chembase.cn/molecule-92298.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenyl chloroformate
IUPAC Traditional name
phenyl chloroformate
Synonyms
Chloroformic acid phenyl ester
Phenyl chloroformate
phenyl carbonochloridate
Phenyl carbonochloridoate
Phenyl chloroformate
PhenylchloroforMate
苯基氯甲酸酯
氯甲酸苯酯
CAS Number
1885-14-9
EC Number
217-547-8
MDL Number
MFCD00000637
Beilstein Number
606778
PubChem SID
162078996
24854276
24853906
24850214
PubChem CID
15891

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5872335  LogD (pH = 7.4) 2.5872335 
Log P 2.5872335  Molar Refractivity 37.9034 cm3
Polarizability 14.823205 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-25°C expand Show data source
-38°C expand Show data source
Boiling Point
188-189°C expand Show data source
74-75 °C/13 mmHg(lit.) expand Show data source
74-75°C/13mm expand Show data source
Flash Point
156.2 °F expand Show data source
69 °C expand Show data source
69°C expand Show data source
76°C(169°F) expand Show data source
Density
1.246 expand Show data source
1.248 expand Show data source
1.248 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.511 expand Show data source
1.5110 expand Show data source
n20/D 1.511 expand Show data source
n20/D 1.511(lit.) expand Show data source
Vapor Pressure
1.22 psi ( 20 °C) expand Show data source
1.67 psi ( 55 °C) expand Show data source
Vapor Density
1 (vs air) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
Very Toxic/Corrosive/Lachrymatory/Moisture Sensitive/Keep Cold expand Show data source
RTECS
FG3850000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2746 expand Show data source
UN2746 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
22-26-34 expand Show data source
22-26-34-43 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H330-H317-H314-H318-H227 expand Show data source
H302-H314-H330 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A expand Show data source
P260-P280-P284-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2746 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
ClCOOC6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 237906 external link
Packaging
5, 100 g in glass bottle
Sigma Aldrich - 167525 external link
Packaging
100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Precursor of phenyl mixed anhydrides, which can be used, e.g. in peptide coupling reactions.
  • • Also used in the cleavage of tertiary amines: J. Chem. Soc. (C), 2015 (1967); cf Ethyl chloroformate, L06311, and 1-Chloroethyl chloroformate, L14197. Review: Synthesis, 1 (1989).
  • • Reagent for dehydration of primary amides to nitriles under mild conditions: Indian J. Chem., 40B, 722 (2001).
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PATENTS

PATENTS

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INTERNET

INTERNET

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