(3,5-dimethylphenyl) carbonochloridate

C9H9ClO2 — CID 22026189

IUPAC(3,5-dimethylphenyl) carbonochloridate
SMILESCc1cc(C)cc(OC(=O)Cl)c1
InChIInChI=1S/C9H9ClO2/c1-6-3-7(2)5-8(4-6)12-9(10)11/h3-5H,1-2H3
InChIKeyKLLAFPIQULNDBN-UHFFFAOYSA-N
MW184.62 g/mol
LogP3.04
Rot. Bonds1

About (3,5-dimethylphenyl) carbonochloridate

(3,5-dimethylphenyl) carbonochloridate (PubChem CID 22026189) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is (3,5-dimethylphenyl) carbonochloridate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) carbonochloridate
PubChem CID22026189
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Name(3,5-dimethylphenyl) carbonochloridate
SMILESCc1cc(C)cc(OC(=O)Cl)c1
InChIInChI=1S/C9H9ClO2/c1-6-3-7(2)5-8(4-6)12-9(10)11/h3-5H,1-2H3
InChIKeyKLLAFPIQULNDBN-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 53.04
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

(3-carbonochloridoyloxy-5-hydroxyphenyl) carbonochloridate
CID 21396999
(3,5-dimethylphenyl) N-methylcarbamate
CID 17563
(3,5-dicarbonochloridoylphenyl) carbonochloridate
CID 21468247
ethane;(4-methylphenyl) carbonochloridate;uranium
CID 176941938
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
2-(3,5-dimethylphenoxy)-2-methylpropanoyl chloride
CID 13156236
(3,5-dimethylphenyl) 5-chloropentanoate
CID 532701
(3,5-dimethylphenyl) N-propan-2-ylcarbamate
CID 54452790
(6-carbonochloridoyloxynaphthalen-2-yl) carbonochloridate
CID 23213740
(2-methyl-4-pyridinyl) carbonochloridate
CID 57252286
(3,5-dimethylphenyl)methyl carbonochloridate
CID 13305535
(3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 16552943

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) carbonochloridate?
The IUPAC name of (3,5-dimethylphenyl) carbonochloridate (CID 22026189) is (3,5-dimethylphenyl) carbonochloridate.
What is the SMILES notation for (3,5-dimethylphenyl) carbonochloridate?
The canonical SMILES for (3,5-dimethylphenyl) carbonochloridate is Cc1cc(C)cc(OC(=O)Cl)c1.
What is the InChIKey of (3,5-dimethylphenyl) carbonochloridate?
The InChIKey is KLLAFPIQULNDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c1-6-3-7(2)5-8(4-6)12-9(10)11/h3-5H,1-2H3.
What are the key properties of (3,5-dimethylphenyl) carbonochloridate?
(3,5-dimethylphenyl) carbonochloridate has a molecular weight of 184.62 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) carbonochloridate is sourced from PubChem (CID 22026189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).