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109-61-5 molecular structure
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propyl chloroformate

ChemBase ID: 138205
Molecular Formular: C4H7ClO2
Molecular Mass: 122.55018
Monoisotopic Mass: 122.01345714
SMILES and InChIs

SMILES:
CCCOC(=O)Cl
Canonical SMILES:
CCCOC(=O)Cl
InChI:
InChI=1S/C4H7ClO2/c1-2-3-7-4(5)6/h2-3H2,1H3
InChIKey:
QQKDTTWZXHEGAQ-UHFFFAOYSA-N

Cite this record

CBID:138205 http://www.chembase.cn/molecule-138205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propyl chloroformate
IUPAC Traditional name
propyl chloroformate
Synonyms
Propyl chloroformate
氯甲酸丙酯
CAS Number
109-61-5
EC Number
203-687-7
MDL Number
MFCD00000649
PubChem SID
162232463
24854996
PubChem CID
7998

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
249467 external link Add to cart Please log in.
Data Source Data ID
PubChem 7998 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8086054  LogD (pH = 7.4) 1.8086054 
Log P 1.8086054  Molar Refractivity 27.3984 cm3
Polarizability 10.845486 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)
Boiling Point
105-106 °C(lit.) expand Show data source
Flash Point
29 °C expand Show data source
84.2 °F expand Show data source
Density
1.09 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.404(lit.) expand Show data source
Vapor Pressure
0.87 psi ( 20 °C) expand Show data source
RTECS
LQ6830000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2740 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
11-23-34 expand Show data source
Safety Statements
16-26-36-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H314-H331 expand Show data source
GHS Precautionary statements
P210-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 2740 6.1/PG 1 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Linear Formula
ClCO2CH2CH2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 249467 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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