benzoic acid;2-chloroethanol

C9H11ClO3 — CID 86108582

IUPACbenzoic acid;2-chloroethanol
SMILESO=C(O)c1ccccc1.OCCCl
InChIInChI=1S/C7H6O2.C2H5ClO/c8-7(9)6-4-2-1-3-5-6;3-1-2-4/h1-5H,(H,8,9);4H,1-2H2
InChIKeyYZMQPUMFGOVFBR-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.60
Rot. Bonds2

About benzoic acid;2-chloroethanol

benzoic acid;2-chloroethanol (PubChem CID 86108582) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is benzoic acid;2-chloroethanol.

Molecular Properties

Compound Namebenzoic acid;2-chloroethanol
PubChem CID86108582
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Namebenzoic acid;2-chloroethanol
SMILESO=C(O)c1ccccc1.OCCCl
InChIInChI=1S/C7H6O2.C2H5ClO/c8-7(9)6-4-2-1-3-5-6;3-1-2-4/h1-5H,(H,8,9);4H,1-2H2
InChIKeyYZMQPUMFGOVFBR-UHFFFAOYSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-chloroethanol?
The IUPAC name of benzoic acid;2-chloroethanol (CID 86108582) is benzoic acid;2-chloroethanol.
What is the SMILES notation for benzoic acid;2-chloroethanol?
The canonical SMILES for benzoic acid;2-chloroethanol is O=C(O)c1ccccc1.OCCCl.
What is the InChIKey of benzoic acid;2-chloroethanol?
The InChIKey is YZMQPUMFGOVFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C2H5ClO/c8-7(9)6-4-2-1-3-5-6;3-1-2-4/h1-5H,(H,8,9);4H,1-2H2.
What are the key properties of benzoic acid;2-chloroethanol?
benzoic acid;2-chloroethanol has a molecular weight of 202.64 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-chloroethanol is sourced from PubChem (CID 86108582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).