2-chloroethyl (3-methylphenyl) carbonate

C10H11ClO3 — CID 91704252

IUPAC2-chloroethyl (3-methylphenyl) carbonate
SMILESCc1cccc(OC(=O)OCCCl)c1
InChIInChI=1S/C10H11ClO3/c1-8-3-2-4-9(7-8)14-10(12)13-6-5-11/h2-4,7H,5-6H2,1H3
InChIKeyJQLPWUSEVZRGGN-UHFFFAOYSA-N
MW214.65 g/mol
LogP2.75
Rot. Bonds3

About 2-chloroethyl (3-methylphenyl) carbonate

2-chloroethyl (3-methylphenyl) carbonate (PubChem CID 91704252) has the molecular formula C10H11ClO3 and a molecular weight of 214.65 g/mol. Its IUPAC name is 2-chloroethyl (3-methylphenyl) carbonate.

Molecular Properties

Compound Name2-chloroethyl (3-methylphenyl) carbonate
PubChem CID91704252
Molecular FormulaC10H11ClO3
Molecular Weight214.65 g/mol
Exact Mass214.04
IUPAC Name2-chloroethyl (3-methylphenyl) carbonate
SMILESCc1cccc(OC(=O)OCCCl)c1
InChIInChI=1S/C10H11ClO3/c1-8-3-2-4-9(7-8)14-10(12)13-6-5-11/h2-4,7H,5-6H2,1H3
InChIKeyJQLPWUSEVZRGGN-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) 3-aminopropanoate
CID 82111471
(3-chlorophenyl) propyl carbonate
CID 91713194
bis(3-methylphenyl) pentanedioate
CID 70246036
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate
CID 91711580
(6-methylnaphthalen-2-yl) propyl carbonate
CID 58232642
propyl N-(3-methylphenoxy)carbonyliminocarbamate
CID 140646300
N-(3-methylphenoxy)acetamide
CID 102440503
(6-methylnaphthalen-2-yl) propyl carbonate;propane
CID 123704980
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
1-amino-3-(3-methylphenoxy)butan-2-one
CID 82401994

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl (3-methylphenyl) carbonate?
The IUPAC name of 2-chloroethyl (3-methylphenyl) carbonate (CID 91704252) is 2-chloroethyl (3-methylphenyl) carbonate.
What is the SMILES notation for 2-chloroethyl (3-methylphenyl) carbonate?
The canonical SMILES for 2-chloroethyl (3-methylphenyl) carbonate is Cc1cccc(OC(=O)OCCCl)c1.
What is the InChIKey of 2-chloroethyl (3-methylphenyl) carbonate?
The InChIKey is JQLPWUSEVZRGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3/c1-8-3-2-4-9(7-8)14-10(12)13-6-5-11/h2-4,7H,5-6H2,1H3.
What are the key properties of 2-chloroethyl (3-methylphenyl) carbonate?
2-chloroethyl (3-methylphenyl) carbonate has a molecular weight of 214.65 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl (3-methylphenyl) carbonate is sourced from PubChem (CID 91704252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).