1-(chloromethyl)-3-methylbenzene

C8H9Cl — CID 12102

IUPAC1-(chloromethyl)-3-methylbenzene
SMILESCc1cccc(CCl)c1
InChIInChI=1S/C8H9Cl/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3
InChIKeyLZBOHNCMCCSTJX-UHFFFAOYSA-N
MW140.61 g/mol
LogP2.73
Rot. Bonds1

About 1-(chloromethyl)-3-methylbenzene

1-(chloromethyl)-3-methylbenzene (PubChem CID 12102) has the molecular formula C8H9Cl and a molecular weight of 140.61 g/mol. Its IUPAC name is 1-(chloromethyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-methylbenzene
PubChem CID12102
Molecular FormulaC8H9Cl
Molecular Weight140.61 g/mol
Exact Mass140.04
IUPAC Name1-(chloromethyl)-3-methylbenzene
SMILESCc1cccc(CCl)c1
InChIInChI=1S/C8H9Cl/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3
InChIKeyLZBOHNCMCCSTJX-UHFFFAOYSA-N
XLogP2.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.61
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

M-Xylene
CID 7929
Benzyl Chloride
CID 7503
Mesitylene
CID 7947
1,3-Diethylbenzene
CID 8864
Benzal chloride
CID 7411
1-Ethenyl-3-methylbenzene
CID 7529
3-Ethyltoluene
CID 12100
1-Chloro-2-phenylethane
CID 231496
alpha-Chloro-o-xylene
CID 11093
1,2-Bis(chloromethyl)benzene
CID 11919
alpha,alpha'-Dichloro-p-xylene
CID 12171
Chlorodiphenylmethane
CID 7035

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-methylbenzene?
The IUPAC name of 1-(chloromethyl)-3-methylbenzene (CID 12102) is 1-(chloromethyl)-3-methylbenzene.
What is the SMILES notation for 1-(chloromethyl)-3-methylbenzene?
The canonical SMILES for 1-(chloromethyl)-3-methylbenzene is Cc1cccc(CCl)c1.
What is the InChIKey of 1-(chloromethyl)-3-methylbenzene?
The InChIKey is LZBOHNCMCCSTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3.
What are the key properties of 1-(chloromethyl)-3-methylbenzene?
1-(chloromethyl)-3-methylbenzene has a molecular weight of 140.61 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-methylbenzene is sourced from PubChem (CID 12102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).