1-chloro-4-(chloromethyl)-2-methylbenzene

C8H8Cl2 — CID 524342

IUPAC1-chloro-4-(chloromethyl)-2-methylbenzene
SMILESCc1cc(CCl)ccc1Cl
InChIInChI=1S/C8H8Cl2/c1-6-4-7(5-9)2-3-8(6)10/h2-4H,5H2,1H3
InChIKeyBNINSXCMJBCDPZ-UHFFFAOYSA-N
MW175.06 g/mol
LogP3.39
Rot. Bonds1

About 1-chloro-4-(chloromethyl)-2-methylbenzene

1-chloro-4-(chloromethyl)-2-methylbenzene (PubChem CID 524342) has the molecular formula C8H8Cl2 and a molecular weight of 175.06 g/mol. Its IUPAC name is 1-chloro-4-(chloromethyl)-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-4-(chloromethyl)-2-methylbenzene
PubChem CID524342
Molecular FormulaC8H8Cl2
Molecular Weight175.06 g/mol
Exact Mass174.00
IUPAC Name1-chloro-4-(chloromethyl)-2-methylbenzene
SMILESCc1cc(CCl)ccc1Cl
InChIInChI=1S/C8H8Cl2/c1-6-4-7(5-9)2-3-8(6)10/h2-4H,5H2,1H3
InChIKeyBNINSXCMJBCDPZ-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.06
LogP ≤ 53.39
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

1-chloro-4-(2-chloroethyl)-2-methylbenzene
CID 95405218
1-chloro-4-(fluoromethyl)-2-methylbenzene
CID 67488160
1-chloro-4-ethyl-2-methylbenzene;ethane
CID 142121320
4-(2-bromoethyl)-1-chloro-2-methylbenzene
CID 70098865
4-(chloromethyl)-2-methylaniline
CID 15510059
1-chloro-4-(chloromethyl)-2-(2-methylphenyl)benzene
CID 82119405
2-(4-chloro-3-methylphenyl)ethanamine;hydrochloride
CID 134085940
1-chloro-2-methyl-4-prop-2-enylbenzene
CID 2757698
1-(4-chloro-3-methylphenyl)propan-2-amine;ethane
CID 143509041
4-[3-bromo-2-(bromomethyl)propyl]-1-chloro-2-methylbenzene
CID 165483203
N-[(4-chloro-3-methylphenyl)methyl]-1-phenylmethanamine
CID 103990933
4-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-chloro-2-methylbenzene
CID 165483204

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(chloromethyl)-2-methylbenzene?
The IUPAC name of 1-chloro-4-(chloromethyl)-2-methylbenzene (CID 524342) is 1-chloro-4-(chloromethyl)-2-methylbenzene.
What is the SMILES notation for 1-chloro-4-(chloromethyl)-2-methylbenzene?
The canonical SMILES for 1-chloro-4-(chloromethyl)-2-methylbenzene is Cc1cc(CCl)ccc1Cl.
What is the InChIKey of 1-chloro-4-(chloromethyl)-2-methylbenzene?
The InChIKey is BNINSXCMJBCDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2/c1-6-4-7(5-9)2-3-8(6)10/h2-4H,5H2,1H3.
What are the key properties of 1-chloro-4-(chloromethyl)-2-methylbenzene?
1-chloro-4-(chloromethyl)-2-methylbenzene has a molecular weight of 175.06 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(chloromethyl)-2-methylbenzene is sourced from PubChem (CID 524342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).