3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one

C11H12Cl2O — CID 131499236

IUPAC3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one
SMILESCc1ccc(C(=O)CCCl)c(CCl)c1
InChIInChI=1S/C11H12Cl2O/c1-8-2-3-10(9(6-8)7-13)11(14)4-5-12/h2-3,6H,4-5,7H2,1H3
InChIKeyJGLDMXRHCAPNKN-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.55
Rot. Bonds4

About 3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one

3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one (PubChem CID 131499236) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one
PubChem CID131499236
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one
SMILESCc1ccc(C(=O)CCCl)c(CCl)c1
InChIInChI=1S/C11H12Cl2O/c1-8-2-3-10(9(6-8)7-13)11(14)4-5-12/h2-3,6H,4-5,7H2,1H3
InChIKeyJGLDMXRHCAPNKN-UHFFFAOYSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.55
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

1-[2-(chloromethyl)-4-methylphenyl]propan-1-one
CID 131189336
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
ethyl 2-(3-chloropropanoyl)-5-methylbenzoate
CID 134631759
3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one
CID 131499240
3-bromo-1-(2-ethyl-4-methylphenyl)propan-1-one
CID 134624571
2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid
CID 118825121
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one
CID 82051946
methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate
CID 134614162
3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 175668332
3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one
CID 91619444
1-(2-chloro-4-methylphenyl)butan-1-one
CID 13175615

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one?
The IUPAC name of 3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one (CID 131499236) is 3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one?
The canonical SMILES for 3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one is Cc1ccc(C(=O)CCCl)c(CCl)c1.
What is the InChIKey of 3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one?
The InChIKey is JGLDMXRHCAPNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-8-2-3-10(9(6-8)7-13)11(14)4-5-12/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one?
3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one has a molecular weight of 231.12 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one is sourced from PubChem (CID 131499236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).