2-methylbenzoyl chloride;dihydrochloride

C8H9Cl3O — CID 141083599

IUPAC2-methylbenzoyl chloride;dihydrochloride
SMILESCc1ccccc1C(=O)Cl.Cl.Cl
InChIInChI=1S/C8H7ClO.2ClH/c1-6-4-2-3-5-7(6)8(9)10;;/h2-5H,1H3;2*1H
InChIKeyHVFGNKPPLDORFM-UHFFFAOYSA-N
MW227.52 g/mol
LogP3.22
Rot. Bonds1

About 2-methylbenzoyl chloride;dihydrochloride

2-methylbenzoyl chloride;dihydrochloride (PubChem CID 141083599) has the molecular formula C8H9Cl3O and a molecular weight of 227.52 g/mol. Its IUPAC name is 2-methylbenzoyl chloride;dihydrochloride.

Molecular Properties

Compound Name2-methylbenzoyl chloride;dihydrochloride
PubChem CID141083599
Molecular FormulaC8H9Cl3O
Molecular Weight227.52 g/mol
Exact Mass225.97
IUPAC Name2-methylbenzoyl chloride;dihydrochloride
SMILESCc1ccccc1C(=O)Cl.Cl.Cl
InChIInChI=1S/C8H7ClO.2ClH/c1-6-4-2-3-5-7(6)8(9)10;;/h2-5H,1H3;2*1H
InChIKeyHVFGNKPPLDORFM-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chlorobenzoyl chloride;iron;1,2-xylene
CID 174484183
benzoyl chloride;tert-butylhydrazine;2-methylbenzoyl chloride;hydrochloride
CID 173294629
(4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate
CID 54117728
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
benzene-1,2-dicarbonyl chloride;thiohypochlorous acid
CID 172771249
ethane;1-(2-methylphenyl)ethanone
CID 91374073
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
[chloro-bis(2-methylbenzoyl)stannyl]-(2-methylphenyl)methanone
CID 150785271
2-sulfanylbenzoyl chloride;hydrochloride
CID 162321706
2-fluorobenzoyl chloride;hydrochloride
CID 172728813
carbanide;1-(2-methylphenyl)ethanone;tris(yttrium)
CID 160605653

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzoyl chloride;dihydrochloride?
The IUPAC name of 2-methylbenzoyl chloride;dihydrochloride (CID 141083599) is 2-methylbenzoyl chloride;dihydrochloride.
What is the SMILES notation for 2-methylbenzoyl chloride;dihydrochloride?
The canonical SMILES for 2-methylbenzoyl chloride;dihydrochloride is Cc1ccccc1C(=O)Cl.Cl.Cl.
What is the InChIKey of 2-methylbenzoyl chloride;dihydrochloride?
The InChIKey is HVFGNKPPLDORFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO.2ClH/c1-6-4-2-3-5-7(6)8(9)10;;/h2-5H,1H3;2*1H.
What are the key properties of 2-methylbenzoyl chloride;dihydrochloride?
2-methylbenzoyl chloride;dihydrochloride has a molecular weight of 227.52 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzoyl chloride;dihydrochloride is sourced from PubChem (CID 141083599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).