benzyl carbonochloridate

C8H7ClO2 — CID 10387

IUPACbenzyl carbonochloridate
SMILESO=C(Cl)OCc1ccccc1
InChIInChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyHSDAJNMJOMSNEV-UHFFFAOYSA-N
MW170.59 g/mol
LogP2.56
Rot. Bonds2

About benzyl carbonochloridate

benzyl carbonochloridate (PubChem CID 10387) has the molecular formula C8H7ClO2 and a molecular weight of 170.59 g/mol. Its IUPAC name is benzyl carbonochloridate.

Molecular Properties

Compound Namebenzyl carbonochloridate
PubChem CID10387
Molecular FormulaC8H7ClO2
Molecular Weight170.59 g/mol
Exact Mass170.01
IUPAC Namebenzyl carbonochloridate
SMILESO=C(Cl)OCc1ccccc1
InChIInChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyHSDAJNMJOMSNEV-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.59
LogP ≤ 52.56
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;toluene
CID 86663382
[4-(carbonochloridoyloxymethyl)phenyl]methyl carbonochloridate
CID 19028303
(4-benzoylphenyl)methyl carbonochloridate
CID 10912734
benzyl 2-chloro-2-oxoacetate
CID 11019858
phenylmethoxycarbonylaminomethyl carbonochloridate
CID 23599847
azetidine-3-carbonyl chloride;benzyl carbonochloridate
CID 175294608
4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate
CID 54543546
1-O-benzyl 4-O-carbonochloridoyl butanedioate
CID 151626618
CID 174906307
CID 174906307
benzyl 2-chloroacetate
CID 8786
benzyl acetate
CID 8785
benzyl phenylmethoxycarbonyl carbonate
CID 3649378

Frequently Asked Questions

What is the IUPAC name of benzyl carbonochloridate?
The IUPAC name of benzyl carbonochloridate (CID 10387) is benzyl carbonochloridate.
What is the SMILES notation for benzyl carbonochloridate?
The canonical SMILES for benzyl carbonochloridate is O=C(Cl)OCc1ccccc1.
What is the InChIKey of benzyl carbonochloridate?
The InChIKey is HSDAJNMJOMSNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of benzyl carbonochloridate?
benzyl carbonochloridate has a molecular weight of 170.59 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbonochloridate is sourced from PubChem (CID 10387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).