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513-37-1 molecular structure
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1-chloro-2-methylprop-1-ene

ChemBase ID: 77896
Molecular Formular: C4H7Cl
Molecular Mass: 90.55138
Monoisotopic Mass: 90.0236279
SMILES and InChIs

SMILES:
ClC=C(C)C
Canonical SMILES:
ClC=C(C)C
InChI:
InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3
InChIKey:
KWISWUFGPUHDRY-UHFFFAOYSA-N

Cite this record

CBID:77896 http://www.chembase.cn/molecule-77896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-methylprop-1-ene
IUPAC Traditional name
1-chloro-2-methylpropene
Synonyms
Isocrotyl chloride
1-Chloro-2-methylpropene
α-CHLOROISOBUTYLENE
1-CHLORO-2-METHYL-1-PROPENE
1-Chloro-2-methylprop-1-ene
异丁烯氯
1-氯-2-甲基-1-丙烯
氯代异丁烯
CAS Number
513-37-1
EC Number
208-158-4
MDL Number
MFCD00000924
Beilstein Number
1733843
PubChem SID
162042739
24847560
PubChem CID
10555

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0540028  LogD (pH = 7.4) 2.0540028 
Log P 2.0540028  Molar Refractivity 24.7329 cm3
Polarizability 9.678728 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
67-69°C expand Show data source
68 °C(lit.) expand Show data source
Flash Point
-1 °C expand Show data source
-1°C expand Show data source
30.2 °F expand Show data source
Density
0.92 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.424(lit.) expand Show data source
Storage Warning
Highly Flammable/Toxic/Keep Cold expand Show data source
RTECS
UC8045000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
45-11-23/24/25-36/37/38 expand Show data source
Safety Statements
53-16-27-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H311-H315-H319-H330-H335-H350 expand Show data source
GHS Precautionary statements
P201-P210-P260-P280-P284-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 2 expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)2C=CHCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05203225 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 123358 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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