chloro 4-(hydroxymethyl)benzoate

C8H7ClO3 — CID 174742184

IUPACchloro 4-(hydroxymethyl)benzoate
SMILESO=C(OCl)c1ccc(CO)cc1
InChIInChI=1S/C8H7ClO3/c9-12-8(11)7-3-1-6(5-10)2-4-7/h1-4,10H,5H2
InChIKeyXKJLWMRWEJHBHU-UHFFFAOYSA-N
MW186.59 g/mol
LogP1.49
Rot. Bonds2

About chloro 4-(hydroxymethyl)benzoate

chloro 4-(hydroxymethyl)benzoate (PubChem CID 174742184) has the molecular formula C8H7ClO3 and a molecular weight of 186.59 g/mol. Its IUPAC name is chloro 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namechloro 4-(hydroxymethyl)benzoate
PubChem CID174742184
Molecular FormulaC8H7ClO3
Molecular Weight186.59 g/mol
Exact Mass186.01
IUPAC Namechloro 4-(hydroxymethyl)benzoate
SMILESO=C(OCl)c1ccc(CO)cc1
InChIInChI=1S/C8H7ClO3/c9-12-8(11)7-3-1-6(5-10)2-4-7/h1-4,10H,5H2
InChIKeyXKJLWMRWEJHBHU-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.59
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid
CID 89257139
chloro 4-chlorobenzoate
CID 67325757
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
propan-2-yl 4-(hydroxymethyl)benzoate
CID 78907782
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
[4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate
CID 163593523
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
acetic acid;[4-(hydroxymethyl)phenyl]methanol
CID 71354218
butyl 4-(hydroxymethyl)benzoate
CID 54464600
chloro 4-formylbenzoate
CID 54418752
2-trimethylsilylethyl 4-(hydroxymethyl)benzoate
CID 178078646
9H-fluoren-9-yl 4-(hydroxymethyl)benzoate
CID 8524888

Frequently Asked Questions

What is the IUPAC name of chloro 4-(hydroxymethyl)benzoate?
The IUPAC name of chloro 4-(hydroxymethyl)benzoate (CID 174742184) is chloro 4-(hydroxymethyl)benzoate.
What is the SMILES notation for chloro 4-(hydroxymethyl)benzoate?
The canonical SMILES for chloro 4-(hydroxymethyl)benzoate is O=C(OCl)c1ccc(CO)cc1.
What is the InChIKey of chloro 4-(hydroxymethyl)benzoate?
The InChIKey is XKJLWMRWEJHBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3/c9-12-8(11)7-3-1-6(5-10)2-4-7/h1-4,10H,5H2.
What are the key properties of chloro 4-(hydroxymethyl)benzoate?
chloro 4-(hydroxymethyl)benzoate has a molecular weight of 186.59 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 174742184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).