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3003-84-7 molecular structure
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2-(chloromethyl)oxolane

ChemBase ID: 152708
Molecular Formular: C5H9ClO
Molecular Mass: 120.57736
Monoisotopic Mass: 120.03419259
SMILES and InChIs

SMILES:
C1CC(OC1)CCl
Canonical SMILES:
ClCC1CCCO1
InChI:
InChI=1S/C5H9ClO/c6-4-5-2-1-3-7-5/h5H,1-4H2
InChIKey:
IVJLGIMHHWKRAN-UHFFFAOYSA-N

Cite this record

CBID:152708 http://www.chembase.cn/molecule-152708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)oxolane
IUPAC Traditional name
2-chloromethyl tetrahydrofuran
Synonyms
2-(Chloromethyl)tetrahydrofuran
Tetrahydrofurfuryl chloride
2-(chloromethyl)oxolane
Tetrahydrofurfuryl chloride
2-氯甲基四氢呋喃
四氢糠氯
氯化氢糠
CAS Number
3003-84-7
EC Number
221-102-3
MDL Number
MFCD00005370
Beilstein Number
102716
PubChem SID
24888897
162246851
PubChem CID
18150

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2546039  LogD (pH = 7.4) 1.2546039 
Log P 1.2546039  Molar Refractivity 29.567 cm3
Polarizability 11.759794 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143 - 145°C expand Show data source
Boiling Point
150-151 °C(lit.) expand Show data source
150-151°C expand Show data source
41-43 °C/11 mmHg(lit.) expand Show data source
Flash Point
113 °F expand Show data source
45 °C expand Show data source
47°C(116°F) expand Show data source
Density
1.108 expand Show data source
1.11 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4550 expand Show data source
n20/D 1.455(lit.) expand Show data source
n20/D 1.456 expand Show data source
Hydrophobicity(logP)
1.108 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
RTECS
LU0350000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H9ClO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 87420 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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