benzyl carbonochloridate;toluene

C15H15ClO2 — CID 86663382

IUPACbenzyl carbonochloridate;toluene
SMILESCc1ccccc1.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C8H7ClO2.C7H8/c9-8(10)11-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-5H,6H2;2-6H,1H3
InChIKeyBASRTUBGJDRFDV-UHFFFAOYSA-N
MW262.74 g/mol
LogP4.56
Rot. Bonds2

About benzyl carbonochloridate;toluene

benzyl carbonochloridate;toluene (PubChem CID 86663382) has the molecular formula C15H15ClO2 and a molecular weight of 262.74 g/mol. Its IUPAC name is benzyl carbonochloridate;toluene.

Molecular Properties

Compound Namebenzyl carbonochloridate;toluene
PubChem CID86663382
Molecular FormulaC15H15ClO2
Molecular Weight262.74 g/mol
Exact Mass262.08
IUPAC Namebenzyl carbonochloridate;toluene
SMILESCc1ccccc1.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C8H7ClO2.C7H8/c9-8(10)11-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-5H,6H2;2-6H,1H3
InChIKeyBASRTUBGJDRFDV-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 54.56
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

benzyl carbonochloridate
CID 10387
[4-(carbonochloridoyloxymethyl)phenyl]methyl carbonochloridate
CID 19028303
(4-benzoylphenyl)methyl carbonochloridate
CID 10912734
4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate
CID 54543546
(3,5-dimethylphenyl)methyl carbonochloridate
CID 13305535
benzyl 2-chloro-2-oxoacetate
CID 11019858
benzyl acetate
CID 8785
phenylmethoxycarbonylaminomethyl carbonochloridate
CID 23599847
benzyl (4-methylphenyl) carbonate
CID 118690287
azetidine-3-carbonyl chloride;benzyl carbonochloridate
CID 175294608
benzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline
CID 175315106
benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane
CID 90736428

Frequently Asked Questions

What is the IUPAC name of benzyl carbonochloridate;toluene?
The IUPAC name of benzyl carbonochloridate;toluene (CID 86663382) is benzyl carbonochloridate;toluene.
What is the SMILES notation for benzyl carbonochloridate;toluene?
The canonical SMILES for benzyl carbonochloridate;toluene is Cc1ccccc1.O=C(Cl)OCc1ccccc1.
What is the InChIKey of benzyl carbonochloridate;toluene?
The InChIKey is BASRTUBGJDRFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2.C7H8/c9-8(10)11-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-5H,6H2;2-6H,1H3.
What are the key properties of benzyl carbonochloridate;toluene?
benzyl carbonochloridate;toluene has a molecular weight of 262.74 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbonochloridate;toluene is sourced from PubChem (CID 86663382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).