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672-65-1 molecular structure
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(1-chloroethyl)benzene

ChemBase ID: 92769
Molecular Formular: C8H9Cl
Molecular Mass: 140.61006
Monoisotopic Mass: 140.03927797
SMILES and InChIs

SMILES:
ClC(c1ccccc1)C
Canonical SMILES:
CC(c1ccccc1)Cl
InChI:
InChI=1S/C8H9Cl/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey:
GTLWADFFABIGAE-UHFFFAOYSA-N

Cite this record

CBID:92769 http://www.chembase.cn/molecule-92769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-chloroethyl)benzene
IUPAC Traditional name
(1-chloroethyl)benzene
Synonyms
1-Chloro-1-phenylethane
(1-Chloroethyl)benzene
alpha-Methylbenzyl chloride 98%
1-(CHLOROETHYL)BENZENE
(1-chloroethyl)benzene
CAS Number
672-65-1
MDL Number
MFCD00018870
PubChem SID
162079467
PubChem CID
12648

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.977063  LogD (pH = 7.4) 2.977063 
Log P 2.977063  Molar Refractivity 40.3437 cm3
Polarizability 15.826166 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
74-75°C/19mm expand Show data source
Flash Point
44°C expand Show data source
Density
1.060 expand Show data source
Hydrophobicity(logP)
3.233 expand Show data source
Storage Warning
Flammable/Irritant/Corrosive expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05214272 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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