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35660-94-7 molecular structure
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(2E)-2-methylbut-2-enoyl chloride

ChemBase ID: 141620
Molecular Formular: C5H7ClO
Molecular Mass: 118.56148
Monoisotopic Mass: 118.01854252
SMILES and InChIs

SMILES:
C/C=C(\C)/C(=O)Cl
Canonical SMILES:
C/C(=C\C)/C(=O)Cl
InChI:
InChI=1S/C5H7ClO/c1-3-4(2)5(6)7/h3H,1-2H3/b4-3+
InChIKey:
TUNLYEHIVPWOHK-ONEGZZNKSA-N

Cite this record

CBID:141620 http://www.chembase.cn/molecule-141620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2-methylbut-2-enoyl chloride
IUPAC Traditional name
(2E)-2-methylbut-2-enoyl chloride
Synonyms
(E)-2,3-Dimethylacryloyl chloride
(E)-2-Methylcrotonoyl chloride
3-cis-Methyl-methacryloyl chloride
Tigloyl chloride
trans-2-Methyl-2-butenoyl chloride
(E)-2,3-二甲基丙烯酰氯
(E)-2-甲基-2-丁烯酰氯
(E)-2-甲基巴豆酰氯
3-顺式-甲基-甲基丙烯酰氯
反式-2-甲基-2-丁烯酰氯
CAS Number
35660-94-7
EC Number
252-659-0
MDL Number
MFCD00800725
PubChem SID
162235854
PubChem CID
5325503

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
688606 external link Add to cart Please log in.
Data Source Data ID
PubChem 5325503 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8484625  LogD (pH = 7.4) 1.8484625 
Log P 1.8484625  Molar Refractivity 31.1805 cm3
Polarizability 11.649526 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
22 °C expand Show data source
71.6 °F expand Show data source
Refractive Index
n20/D 1.471 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
10-23/24/25-34 expand Show data source
Safety Statements
26-36/37/39-45 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-H301-H311-H314-H331 expand Show data source
GHS Precautionary statements
P210-P261-P280-P301 + P310-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
Storage Temperature
-20°C expand Show data source
Purity
≥97.0% expand Show data source
Empirical Formula (Hill Notation)
C5H7ClO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 688606 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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