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95668-29-4 molecular structure
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3-(trifluoromethyl)phenyl chloroformate

ChemBase ID: 151347
Molecular Formular: C8H4ClF3O2
Molecular Mass: 224.5643696
Monoisotopic Mass: 223.98519171
SMILES and InChIs

SMILES:
c1cc(cc(c1)OC(=O)Cl)C(F)(F)F
Canonical SMILES:
ClC(=O)Oc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C8H4ClF3O2/c9-7(13)14-6-3-1-2-5(4-6)8(10,11)12/h1-4H
InChIKey:
VOQHHELXYARECQ-UHFFFAOYSA-N

Cite this record

CBID:151347 http://www.chembase.cn/molecule-151347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethyl)phenyl chloroformate
IUPAC Traditional name
3-(trifluoromethyl)phenyl chloroformate
Synonyms
3-(Trifluoromethyl)phenyl chloroformate
3-(三氟甲基)氯甲酸苯酯
CAS Number
95668-29-4
MDL Number
MFCD02093719
PubChem SID
24874027
162245501
PubChem CID
5057425

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
518506 external link Add to cart Please log in.
Data Source Data ID
PubChem 5057425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 3.465082  Molar Refractivity 43.8771 cm3
Polarizability 16.263926 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 3.465082  LogD (pH = 7.4) 3.465082 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
185 °F expand Show data source
85 °C expand Show data source
Vapor Pressure
1.09 psi ( 20 °C) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
3277 expand Show data source
MSDS Link
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
Risk Statements
23/24/25-34 expand Show data source
Safety Statements
23-26-36/37/39-45 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-H311-H314-H331 expand Show data source
GHS Precautionary statements
P261-P280-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 3277 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
Linear Formula
ClCO2C6H4CF3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 518506 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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