benzyl 2-chloroacetate

C9H9ClO2 — CID 8786

IUPACbenzyl 2-chloroacetate
SMILESO=C(CCl)OCc1ccccc1
InChIInChI=1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeySOGXBRHOWDEKQB-UHFFFAOYSA-N
MW184.62 g/mol
LogP1.97
Rot. Bonds3

About benzyl 2-chloroacetate

benzyl 2-chloroacetate (PubChem CID 8786) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is benzyl 2-chloroacetate.

Molecular Properties

Compound Namebenzyl 2-chloroacetate
PubChem CID8786
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Namebenzyl 2-chloroacetate
SMILESO=C(CCl)OCc1ccccc1
InChIInChI=1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeySOGXBRHOWDEKQB-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 51.97
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

benzyl 5-chloro-4-oxopentanoate
CID 150288604
benzyl 2-aminoacetate
CID 122130027
benzyl 6-chloro-5-oxohexanoate
CID 170561744
(4-methylphenyl)methyl 2-chloroacetate
CID 11275652
benzyl 2-aminoacetate;hydrochloride
CID 11701227
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl carbonochloridate
CID 10387
benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid
CID 130277259
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl propanoate;hydrochloride
CID 140986165
dibenzyl 4-oxoheptanedioate
CID 14639376
azane;benzyl 3-phenylpropanoate
CID 175136325

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloroacetate?
The IUPAC name of benzyl 2-chloroacetate (CID 8786) is benzyl 2-chloroacetate.
What is the SMILES notation for benzyl 2-chloroacetate?
The canonical SMILES for benzyl 2-chloroacetate is O=C(CCl)OCc1ccccc1.
What is the InChIKey of benzyl 2-chloroacetate?
The InChIKey is SOGXBRHOWDEKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of benzyl 2-chloroacetate?
benzyl 2-chloroacetate has a molecular weight of 184.62 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloroacetate is sourced from PubChem (CID 8786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).