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150253-59-1 molecular structure
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1-(chloromethyl)-4-[(E)-2-phenylethenyl]benzene

ChemBase ID: 147134
Molecular Formular: C15H13Cl
Molecular Mass: 228.71672
Monoisotopic Mass: 228.0705781
SMILES and InChIs

SMILES:
c1ccc(cc1)/C=C/c1ccc(cc1)CCl
Canonical SMILES:
ClCc1ccc(cc1)/C=C/c1ccccc1
InChI:
InChI=1S/C15H13Cl/c16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-11H,12H2/b7-6+
InChIKey:
IWJQBYQAGGHNAB-VOTSOKGWSA-N

Cite this record

CBID:147134 http://www.chembase.cn/molecule-147134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(chloromethyl)-4-[(E)-2-phenylethenyl]benzene
IUPAC Traditional name
1-(chloromethyl)-4-[(E)-2-phenylethenyl]benzene
Synonyms
4-Chloromethylstilbene, predominantly trans
4-氯甲基芪,主要为反式
CAS Number
150253-59-1
MDL Number
MFCD00009921
PubChem SID
162241325
24855459
PubChem CID
5853061

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
255491 external link Add to cart Please log in.
Data Source Data ID
PubChem 5853061 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 4.900329 
LogD (pH = 7.4) 4.900329  Log P 4.900329 
Molar Refractivity 71.3797 cm3 Polarizability 27.216469 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113-117 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Linear Formula
C6H5CH=CHC6H4CH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 255491 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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