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5402-60-8 molecular structure
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2-(chloromethyl)-1,3-dimethylbenzene

ChemBase ID: 8453
Molecular Formular: C9H11Cl
Molecular Mass: 154.63664
Monoisotopic Mass: 154.05492803
SMILES and InChIs

SMILES:
c1ccc(c(c1C)CCl)C
Canonical SMILES:
ClCc1c(C)cccc1C
InChI:
InChI=1S/C9H11Cl/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,6H2,1-2H3
InChIKey:
HPVRFWQMBYLJRL-UHFFFAOYSA-N

Cite this record

CBID:8453 http://www.chembase.cn/molecule-8453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-1,3-dimethylbenzene
IUPAC Traditional name
2-(chloromethyl)-1,3-dimethylbenzene
Synonyms
2,6-Dimethylbenzyl chloride
2-(Chloromethyl)-1,3-dimethylbenzene
2-(Chloromethyl)-m-xylene
2-(chloromethyl)-1,3-dimethylbenzene
CAS Number
5402-60-8
MDL Number
MFCD01310815
PubChem SID
160971760
PubChem CID
221154

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5873306  LogD (pH = 7.4) 3.5873306 
Log P 3.5873306  Molar Refractivity 46.0073 cm3
Polarizability 17.513067 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)
Melting Point
33-35°C expand Show data source
Boiling Point
70°C/5mm expand Show data source
Hydrophobicity(logP)
3.602 expand Show data source
Storage Warning
Corrosive/Air Sensitive/Store under Argon/Keep Cold expand Show data source
IRRITANT, LACHRYMATOR expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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