2-tert-butyl-3-methoxybenzoyl chloride

C12H15ClO2 — CID 143795822

IUPAC2-tert-butyl-3-methoxybenzoyl chloride
SMILESCOc1cccc(C(=O)Cl)c1C(C)(C)C
InChIInChI=1S/C12H15ClO2/c1-12(2,3)10-8(11(13)14)6-5-7-9(10)15-4/h5-7H,1-4H3
InChIKeyDBZBAFNBKCIAQA-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.37
Rot. Bonds2

About 2-tert-butyl-3-methoxybenzoyl chloride

2-tert-butyl-3-methoxybenzoyl chloride (PubChem CID 143795822) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 2-tert-butyl-3-methoxybenzoyl chloride.

Molecular Properties

Compound Name2-tert-butyl-3-methoxybenzoyl chloride
PubChem CID143795822
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name2-tert-butyl-3-methoxybenzoyl chloride
SMILESCOc1cccc(C(=O)Cl)c1C(C)(C)C
InChIInChI=1S/C12H15ClO2/c1-12(2,3)10-8(11(13)14)6-5-7-9(10)15-4/h5-7H,1-4H3
InChIKeyDBZBAFNBKCIAQA-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-3-methoxybenzoyl chloride
CID 14104555
8-methoxynaphthalene-1-carbonyl chloride
CID 14175958
2-ethoxy-3-methoxybenzoyl chloride
CID 21314777
2-tert-butylbenzene-1,3-dicarboperoxoic acid
CID 23043490
2-tert-butyl-1-iodo-3-methoxybenzene
CID 146377094
3-methoxy-2-(2-methylbutan-2-yl)benzamide
CID 146620823
3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one
CID 117359478
2-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]ethanone
CID 84692542
1,3-dimethoxy-2-(trichloromethyl)benzene
CID 174688195
3-methoxy-2-phenylmethoxybenzoyl chloride
CID 22736875
1-[3-methoxy-2-(trifluoromethyl)phenyl]propan-1-one
CID 134627051
2-(2,6-dimethoxyphenyl)-2-hydroxypropanediamide
CID 70450290

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methoxybenzoyl chloride?
The IUPAC name of 2-tert-butyl-3-methoxybenzoyl chloride (CID 143795822) is 2-tert-butyl-3-methoxybenzoyl chloride.
What is the SMILES notation for 2-tert-butyl-3-methoxybenzoyl chloride?
The canonical SMILES for 2-tert-butyl-3-methoxybenzoyl chloride is COc1cccc(C(=O)Cl)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-methoxybenzoyl chloride?
The InChIKey is DBZBAFNBKCIAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-12(2,3)10-8(11(13)14)6-5-7-9(10)15-4/h5-7H,1-4H3.
What are the key properties of 2-tert-butyl-3-methoxybenzoyl chloride?
2-tert-butyl-3-methoxybenzoyl chloride has a molecular weight of 226.70 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methoxybenzoyl chloride is sourced from PubChem (CID 143795822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).