1-tert-butyl-3-chlorobenzene;methyl formate

C12H17ClO2 — CID 156883526

IUPAC1-tert-butyl-3-chlorobenzene;methyl formate
SMILESCC(C)(C)c1cccc(Cl)c1.COC=O
InChIInChI=1S/C10H13Cl.C2H4O2/c1-10(2,3)8-5-4-6-9(11)7-8;1-4-2-3/h4-7H,1-3H3;2H,1H3
InChIKeyOCEBONONJRPYMC-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.43
Rot. Bonds1

About 1-tert-butyl-3-chlorobenzene;methyl formate

1-tert-butyl-3-chlorobenzene;methyl formate (PubChem CID 156883526) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-tert-butyl-3-chlorobenzene;methyl formate.

Molecular Properties

Compound Name1-tert-butyl-3-chlorobenzene;methyl formate
PubChem CID156883526
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name1-tert-butyl-3-chlorobenzene;methyl formate
SMILESCC(C)(C)c1cccc(Cl)c1.COC=O
InChIInChI=1S/C10H13Cl.C2H4O2/c1-10(2,3)8-5-4-6-9(11)7-8;1-4-2-3/h4-7H,1-3H3;2H,1H3
InChIKeyOCEBONONJRPYMC-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-chlorobenzene;sulfuryl dichloride
CID 174401484
tert-butylbenzene;methyl formate
CID 174802474
1-chloro-3-(1,1-dibromoethyl)benzene
CID 15877621
1-chloro-3-tritylbenzene
CID 14737306
1-chloro-3-(2,3-dimethylbutan-2-yl)benzene
CID 118359606
2-(3-chlorophenyl)-2-methylpropanoic acid
CID 15582644
1-tert-butyl-2-chlorobenzene;methyl formate
CID 174955342
1-(4-tert-butylphenyl)-1-(3-chlorophenyl)ethanamine
CID 63408144
methyl 2-(3-chlorophenyl)-2-fluoro-2-phenylacetate
CID 165389116
(1S)-1-(3-chlorophenyl)-1-fluoroethanol
CID 175477647
methyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate
CID 134979501
2-(3-chlorophenyl)-2-methylpropane-1-sulfonic acid
CID 115046431

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-chlorobenzene;methyl formate?
The IUPAC name of 1-tert-butyl-3-chlorobenzene;methyl formate (CID 156883526) is 1-tert-butyl-3-chlorobenzene;methyl formate.
What is the SMILES notation for 1-tert-butyl-3-chlorobenzene;methyl formate?
The canonical SMILES for 1-tert-butyl-3-chlorobenzene;methyl formate is CC(C)(C)c1cccc(Cl)c1.COC=O.
What is the InChIKey of 1-tert-butyl-3-chlorobenzene;methyl formate?
The InChIKey is OCEBONONJRPYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl.C2H4O2/c1-10(2,3)8-5-4-6-9(11)7-8;1-4-2-3/h4-7H,1-3H3;2H,1H3.
What are the key properties of 1-tert-butyl-3-chlorobenzene;methyl formate?
1-tert-butyl-3-chlorobenzene;methyl formate has a molecular weight of 228.72 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chlorobenzene;methyl formate is sourced from PubChem (CID 156883526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).