methyl 4-chlorobenzoate

C8H7ClO2 — CID 14307

IUPACmethyl 4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyLXNFVVDCCWUUKC-UHFFFAOYSA-N
MW170.59 g/mol
LogP2.13
Rot. Bonds1

About methyl 4-chlorobenzoate

methyl 4-chlorobenzoate (PubChem CID 14307) has the molecular formula C8H7ClO2 and a molecular weight of 170.59 g/mol. Its IUPAC name is methyl 4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-chlorobenzoate
PubChem CID14307
Molecular FormulaC8H7ClO2
Molecular Weight170.59 g/mol
Exact Mass170.01
IUPAC Namemethyl 4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyLXNFVVDCCWUUKC-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.59
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chlorobenzoate?
The IUPAC name of methyl 4-chlorobenzoate (CID 14307) is methyl 4-chlorobenzoate.
What is the SMILES notation for methyl 4-chlorobenzoate?
The canonical SMILES for methyl 4-chlorobenzoate is COC(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-chlorobenzoate?
The InChIKey is LXNFVVDCCWUUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3.
What are the key properties of methyl 4-chlorobenzoate?
methyl 4-chlorobenzoate has a molecular weight of 170.59 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorobenzoate is sourced from PubChem (CID 14307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).