benzene;3-chloropropanoic acid

C9H11ClO2 — CID 70473560

IUPACbenzene;3-chloropropanoic acid
SMILESO=C(O)CCCl.c1ccccc1
InChIInChI=1S/C6H6.C3H5ClO2/c1-2-4-6-5-3-1;4-2-1-3(5)6/h1-6H;1-2H2,(H,5,6)
InChIKeyITRRCKCGGZEFDI-UHFFFAOYSA-N
MW186.64 g/mol
LogP2.39
Rot. Bonds2

About benzene;3-chloropropanoic acid

benzene;3-chloropropanoic acid (PubChem CID 70473560) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is benzene;3-chloropropanoic acid.

Molecular Properties

Compound Namebenzene;3-chloropropanoic acid
PubChem CID70473560
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Namebenzene;3-chloropropanoic acid
SMILESO=C(O)CCCl.c1ccccc1
InChIInChI=1S/C6H6.C3H5ClO2/c1-2-4-6-5-3-1;4-2-1-3(5)6/h1-6H;1-2H2,(H,5,6)
InChIKeyITRRCKCGGZEFDI-UHFFFAOYSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloropropanoic acid;indigane
CID 173230746
azane;3-chloropropanoic acid
CID 87695597
3-chloropropanoic acid;phenol
CID 174770989
4-chlorobutanoic acid chloride
CID 53421306
butanoic acid;copper
CID 57425269
sodium;4-chlorobutanoic acid;hydride
CID 174361289
7-chloroheptanoic acid
CID 13188
dichloromethane;3-hydroxypropanoic acid
CID 87483179
N-benzyl-3-chloropropanamide
CID 10391
bis(butanedioic acid);carbonic acid
CID 159577506
azane;butanedioic acid
CID 87070561
butanedioic acid;hydrochloride
CID 87113713

Frequently Asked Questions

What is the IUPAC name of benzene;3-chloropropanoic acid?
The IUPAC name of benzene;3-chloropropanoic acid (CID 70473560) is benzene;3-chloropropanoic acid.
What is the SMILES notation for benzene;3-chloropropanoic acid?
The canonical SMILES for benzene;3-chloropropanoic acid is O=C(O)CCCl.c1ccccc1.
What is the InChIKey of benzene;3-chloropropanoic acid?
The InChIKey is ITRRCKCGGZEFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H5ClO2/c1-2-4-6-5-3-1;4-2-1-3(5)6/h1-6H;1-2H2,(H,5,6).
What are the key properties of benzene;3-chloropropanoic acid?
benzene;3-chloropropanoic acid has a molecular weight of 186.64 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-chloropropanoic acid is sourced from PubChem (CID 70473560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).