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13565-07-6 molecular structure
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(2E)-3-(4-methylphenyl)prop-2-enoyl chloride

ChemBase ID: 57154
Molecular Formular: C10H9ClO
Molecular Mass: 180.63086
Monoisotopic Mass: 180.03419259
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1ccc(C)cc1)Cl
Canonical SMILES:
ClC(=O)/C=C/c1ccc(cc1)C
InChI:
InChI=1S/C10H9ClO/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3/b7-6+
InChIKey:
ARGVABDJPRRAQI-VOTSOKGWSA-N

Cite this record

CBID:57154 http://www.chembase.cn/molecule-57154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(4-methylphenyl)prop-2-enoyl chloride
IUPAC Traditional name
(2E)-3-(4-methylphenyl)prop-2-enoyl chloride
Synonyms
(2E)-3-(4-Methylphenyl)acryloyl chloride
CAS Number
13565-07-6
MDL Number
MFCD09752196
PubChem SID
162061917
PubChem CID
11148084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
062329 external link Add to cart Please log in.
Data Source Data ID
PubChem 11148084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1828372  LogD (pH = 7.4) 3.1828372 
Log P 3.1828372  Molar Refractivity 51.9596 cm3
Polarizability 19.3696 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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