[3-(bromomethyl)phenyl] carbonochloridate

C8H6BrClO2 — CID 21386928

IUPAC[3-(bromomethyl)phenyl] carbonochloridate
SMILESO=C(Cl)Oc1cccc(CBr)c1
InChIInChI=1S/C8H6BrClO2/c9-5-6-2-1-3-7(4-6)12-8(10)11/h1-4H,5H2
InChIKeyMXQQVAVUAGADSD-UHFFFAOYSA-N
MW249.49 g/mol
LogP3.32
Rot. Bonds2

About [3-(bromomethyl)phenyl] carbonochloridate

[3-(bromomethyl)phenyl] carbonochloridate (PubChem CID 21386928) has the molecular formula C8H6BrClO2 and a molecular weight of 249.49 g/mol. Its IUPAC name is [3-(bromomethyl)phenyl] carbonochloridate.

Molecular Properties

Compound Name[3-(bromomethyl)phenyl] carbonochloridate
PubChem CID21386928
Molecular FormulaC8H6BrClO2
Molecular Weight249.49 g/mol
Exact Mass247.92
IUPAC Name[3-(bromomethyl)phenyl] carbonochloridate
SMILESO=C(Cl)Oc1cccc(CBr)c1
InChIInChI=1S/C8H6BrClO2/c9-5-6-2-1-3-7(4-6)12-8(10)11/h1-4H,5H2
InChIKeyMXQQVAVUAGADSD-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(bromomethyl)phenyl] 2,2-difluorobutanoate
CID 91572703
(3-iodophenyl) carbonochloridate
CID 24749160
1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
CID 71444905
(3-carbonochloridoyloxyphenyl) prop-2-enoate
CID 174628554
(3-acetylphenyl) carbonochloridate
CID 13097700
methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate
CID 86674593
1-(bromomethyl)-3-(1-chloropropoxy)benzene
CID 68763353
1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
CID 141311973
methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate
CID 89252083
1-(bromomethyl)-3-[chloro(difluoro)methoxy]benzene
CID 167725245
iron;phenyl carbonochloridate
CID 159914445
2-(3-propan-2-yloxyphenyl)acetyl chloride
CID 18333440

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)phenyl] carbonochloridate?
The IUPAC name of [3-(bromomethyl)phenyl] carbonochloridate (CID 21386928) is [3-(bromomethyl)phenyl] carbonochloridate.
What is the SMILES notation for [3-(bromomethyl)phenyl] carbonochloridate?
The canonical SMILES for [3-(bromomethyl)phenyl] carbonochloridate is O=C(Cl)Oc1cccc(CBr)c1.
What is the InChIKey of [3-(bromomethyl)phenyl] carbonochloridate?
The InChIKey is MXQQVAVUAGADSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO2/c9-5-6-2-1-3-7(4-6)12-8(10)11/h1-4H,5H2.
What are the key properties of [3-(bromomethyl)phenyl] carbonochloridate?
[3-(bromomethyl)phenyl] carbonochloridate has a molecular weight of 249.49 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)phenyl] carbonochloridate is sourced from PubChem (CID 21386928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).