[2-(bromomethyl)phenyl] methyl carbonate

C9H9BrO3 — CID 122649168

IUPAC[2-(bromomethyl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccccc1CBr
InChIInChI=1S/C9H9BrO3/c1-12-9(11)13-8-5-3-2-4-7(8)6-10/h2-5H,6H2,1H3
InChIKeyRKRFNJDPWMGZAP-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.73
Rot. Bonds2

About [2-(bromomethyl)phenyl] methyl carbonate

[2-(bromomethyl)phenyl] methyl carbonate (PubChem CID 122649168) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is [2-(bromomethyl)phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-(bromomethyl)phenyl] methyl carbonate
PubChem CID122649168
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name[2-(bromomethyl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccccc1CBr
InChIInChI=1S/C9H9BrO3/c1-12-9(11)13-8-5-3-2-4-7(8)6-10/h2-5H,6H2,1H3
InChIKeyRKRFNJDPWMGZAP-UHFFFAOYSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethylphenyl) methyl carbonate
CID 67179071
(2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium
CID 10791716
ethyl 2-[2-(bromomethyl)phenoxy]propanoate
CID 11808300
1-(bromomethyl)-2-[2-(bromomethyl)phenoxy]benzene;ethane
CID 91089449
(2-iodophenyl) methyl carbonate
CID 102340361
[2-(methoxymethoxy)phenyl] methyl carbonate
CID 129163810
(2-acetylphenyl) methyl carbonate
CID 14493761
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
bis(2-propylphenyl) carbonate
CID 66781525
[2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] methyl carbonate
CID 122649872
[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 72974963

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)phenyl] methyl carbonate?
The IUPAC name of [2-(bromomethyl)phenyl] methyl carbonate (CID 122649168) is [2-(bromomethyl)phenyl] methyl carbonate.
What is the SMILES notation for [2-(bromomethyl)phenyl] methyl carbonate?
The canonical SMILES for [2-(bromomethyl)phenyl] methyl carbonate is COC(=O)Oc1ccccc1CBr.
What is the InChIKey of [2-(bromomethyl)phenyl] methyl carbonate?
The InChIKey is RKRFNJDPWMGZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-12-9(11)13-8-5-3-2-4-7(8)6-10/h2-5H,6H2,1H3.
What are the key properties of [2-(bromomethyl)phenyl] methyl carbonate?
[2-(bromomethyl)phenyl] methyl carbonate has a molecular weight of 245.07 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)phenyl] methyl carbonate is sourced from PubChem (CID 122649168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).