3-(chloromethyl)benzoate chloride

C8H6Cl2O2-2 — CID 22464899

IUPAC3-(chloromethyl)benzoate chloride
SMILESO=C([O-])c1cccc(CCl)c1.[Cl-]
InChIInChI=1S/C8H7ClO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5H2,(H,10,11);1H/p-2
InChIKeyZPFIBBPPTYPEMI-UHFFFAOYSA-L
MW205.04 g/mol
LogP-2.21
Rot. Bonds2

About 3-(chloromethyl)benzoate chloride

3-(chloromethyl)benzoate chloride (PubChem CID 22464899) has the molecular formula C8H6Cl2O2-2 and a molecular weight of 205.04 g/mol. Its IUPAC name is 3-(chloromethyl)benzoate chloride.

Molecular Properties

Compound Name3-(chloromethyl)benzoate chloride
PubChem CID22464899
Molecular FormulaC8H6Cl2O2-2
Molecular Weight205.04 g/mol
Exact Mass203.98
IUPAC Name3-(chloromethyl)benzoate chloride
SMILESO=C([O-])c1cccc(CCl)c1.[Cl-]
InChIInChI=1S/C8H7ClO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5H2,(H,10,11);1H/p-2
InChIKeyZPFIBBPPTYPEMI-UHFFFAOYSA-L
XLogP-2.21
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.04
LogP ≤ 5-2.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-(bromomethyl)benzoate
CID 102001976
[3-(chloromethyl)phenyl]-phenylmethanone
CID 12677421
3-(methylsulfanylmethyl)benzoate
CID 7129113
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
lithium 3-butylbenzoate
CID 101299949
3-octylbenzoate
CID 140615261
sodium 3-pentylbenzoate
CID 169082106
3-(chloromethyl)-N-(2-methoxyethoxy)benzamide
CID 82715225
3-(chloromethyl)-N-ethyl-N-methylbenzamide
CID 43263325
3-(imidazol-1-ylmethyl)benzoate
CID 7219979
3-[(2,4,6-trichlorophenoxy)methyl]benzoate
CID 7015973

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)benzoate chloride?
The IUPAC name of 3-(chloromethyl)benzoate chloride (CID 22464899) is 3-(chloromethyl)benzoate chloride.
What is the SMILES notation for 3-(chloromethyl)benzoate chloride?
The canonical SMILES for 3-(chloromethyl)benzoate chloride is O=C([O-])c1cccc(CCl)c1.[Cl-].
What is the InChIKey of 3-(chloromethyl)benzoate chloride?
The InChIKey is ZPFIBBPPTYPEMI-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H7ClO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5H2,(H,10,11);1H/p-2.
What are the key properties of 3-(chloromethyl)benzoate chloride?
3-(chloromethyl)benzoate chloride has a molecular weight of 205.04 g/mol, XLogP of -2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)benzoate chloride is sourced from PubChem (CID 22464899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).