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2735-06-0 molecular structure
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1,2-bis(chloromethyl)-4-methylbenzene

ChemBase ID: 797238
Molecular Formular: C9H10Cl2
Molecular Mass: 189.0817
Monoisotopic Mass: 188.01595568
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C)CCl)CCl
Canonical SMILES:
ClCc1cc(C)ccc1CCl
InChI:
InChI=1S/C9H10Cl2/c1-7-2-3-8(5-10)9(4-7)6-11/h2-4H,5-6H2,1H3
InChIKey:
DQDNYZRXYYFVAT-UHFFFAOYSA-N

Cite this record

CBID:797238 http://www.chembase.cn/molecule-797238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-bis(chloromethyl)-4-methylbenzene
IUPAC Traditional name
1,2-bis(chloromethyl)-4-methylbenzene
Synonyms
1,2-Bis(chloroMethyl)-4-Methylbenzene
CAS Number
2735-06-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O6446 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O6446 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6611514  LogD (pH = 7.4) 3.6611514 
Log P 3.6611514  Molar Refractivity 50.833 cm3
Polarizability 19.40596 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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