2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride

C9H6Cl3F3O3S — CID 159105640

IUPAC2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride
SMILESCc1cc(OC(F)(F)F)ccc1C(=O)Cl.O=S(Cl)Cl
InChIInChI=1S/C9H6ClF3O2.Cl2OS/c1-5-4-6(15-9(11,12)13)2-3-7(5)8(10)14;1-4(2)3/h2-4H,1H3;
InChIKeyKDVPPGWKFSGNRW-UHFFFAOYSA-N
MW357.56 g/mol
LogP4.32
Rot. Bonds2

About 2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride

2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride (PubChem CID 159105640) has the molecular formula C9H6Cl3F3O3S and a molecular weight of 357.56 g/mol. Its IUPAC name is 2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride.

Molecular Properties

Compound Name2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride
PubChem CID159105640
Molecular FormulaC9H6Cl3F3O3S
Molecular Weight357.56 g/mol
Exact Mass355.91
IUPAC Name2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride
SMILESCc1cc(OC(F)(F)F)ccc1C(=O)Cl.O=S(Cl)Cl
InChIInChI=1S/C9H6ClF3O2.Cl2OS/c1-5-4-6(15-9(11,12)13)2-3-7(5)8(10)14;1-4(2)3/h2-4H,1H3;
InChIKeyKDVPPGWKFSGNRW-UHFFFAOYSA-N
XLogP4.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
2-hydroxy-5-(trifluoromethoxy)benzoyl chloride
CID 134639003
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene
CID 142362556
2-(difluoromethoxy)-5-(trifluoromethoxy)benzoyl chloride
CID 170997841
(4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate
CID 54117728
(3,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116628415
2-methyl-4-propoxybenzoyl chloride
CID 82631959
4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzoyl chloride
CID 118845542
2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoyl chloride
CID 118812281
propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate
CID 133054468
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride?
The IUPAC name of 2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride (CID 159105640) is 2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride.
What is the SMILES notation for 2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride?
The canonical SMILES for 2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride is Cc1cc(OC(F)(F)F)ccc1C(=O)Cl.O=S(Cl)Cl.
What is the InChIKey of 2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride?
The InChIKey is KDVPPGWKFSGNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2.Cl2OS/c1-5-4-6(15-9(11,12)13)2-3-7(5)8(10)14;1-4(2)3/h2-4H,1H3;.
What are the key properties of 2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride?
2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride has a molecular weight of 357.56 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride is sourced from PubChem (CID 159105640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).