2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene

C9H10Cl2O — CID 171008417

IUPAC2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)c(CCl)c1Cl
InChIInChI=1S/C9H10Cl2O/c1-6-3-4-8(12-2)9(11)7(6)5-10/h3-4H,5H2,1-2H3
InChIKeyXQINQQXSDSFXCH-UHFFFAOYSA-N
MW205.08 g/mol
LogP3.40
Rot. Bonds2

About 2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene

2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene (PubChem CID 171008417) has the molecular formula C9H10Cl2O and a molecular weight of 205.08 g/mol. Its IUPAC name is 2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene
PubChem CID171008417
Molecular FormulaC9H10Cl2O
Molecular Weight205.08 g/mol
Exact Mass204.01
IUPAC Name2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)c(CCl)c1Cl
InChIInChI=1S/C9H10Cl2O/c1-6-3-4-8(12-2)9(11)7(6)5-10/h3-4H,5H2,1-2H3
InChIKeyXQINQQXSDSFXCH-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.08
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-3-methoxy-6-methylphenyl)propan-1-ol
CID 117305992
ethyl 2-(2-chloro-3-methoxy-6-methylphenyl)acetate
CID 171005738
methyl 2-[2-(chloromethyl)-6-methoxy-3-methylphenyl]acetate
CID 171023020
(2-chloro-6-methoxy-3-methylphenyl)methanamine
CID 84769899
2-chloro-4-(chloromethyl)-1-methoxy-3,5-dimethylbenzene
CID 22754053
3-(2-chloro-3,6-dimethoxyphenyl)propan-1-amine
CID 84793335
3-chloro-2-[(hydroxyamino)methyl]-4-methoxyphenol
CID 84777573
2-chloro-6-methoxy-3-methylaniline
CID 84766117
3-chloro-4-(chloromethyl)-1-methoxy-2,5-dimethylbenzene;triphenylphosphane
CID 88737504
1-(2-chloro-6-hydroxy-3-methoxyphenyl)propan-2-one
CID 84783610
bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene
CID 139040001
1-chloro-7,8-dimethoxy-2-methylphenanthrene
CID 10517362

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene?
The IUPAC name of 2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene (CID 171008417) is 2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene is COc1ccc(C)c(CCl)c1Cl.
What is the InChIKey of 2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene?
The InChIKey is XQINQQXSDSFXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O/c1-6-3-4-8(12-2)9(11)7(6)5-10/h3-4H,5H2,1-2H3.
What are the key properties of 2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene?
2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene has a molecular weight of 205.08 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene is sourced from PubChem (CID 171008417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).