3-(bromomethyl)-2-methylbenzoate

C9H8BrO2- — CID 20520736

IUPAC3-(bromomethyl)-2-methylbenzoate
SMILESCc1c(CBr)cccc1C(=O)[O-]
InChIInChI=1S/C9H9BrO2/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1
InChIKeyFGQZFZSAWNRKNS-UHFFFAOYSA-M
MW228.06 g/mol
LogP1.25
Rot. Bonds2

About 3-(bromomethyl)-2-methylbenzoate

3-(bromomethyl)-2-methylbenzoate (PubChem CID 20520736) has the molecular formula C9H8BrO2- and a molecular weight of 228.06 g/mol. Its IUPAC name is 3-(bromomethyl)-2-methylbenzoate.

Molecular Properties

Compound Name3-(bromomethyl)-2-methylbenzoate
PubChem CID20520736
Molecular FormulaC9H8BrO2-
Molecular Weight228.06 g/mol
Exact Mass226.97
IUPAC Name3-(bromomethyl)-2-methylbenzoate
SMILESCc1c(CBr)cccc1C(=O)[O-]
InChIInChI=1S/C9H9BrO2/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1
InChIKeyFGQZFZSAWNRKNS-UHFFFAOYSA-M
XLogP1.25
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-methylbenzene-1,3-dicarboxylate
CID 70439180
sodium 3-butyl-2-methylbenzoate
CID 67715535
1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one
CID 131611010
1-(bromomethyl)-3-[3-(bromomethyl)-2-methylphenyl]-2-methylbenzene
CID 15335999
bis(2-ethylbenzoate);lead(2+)
CID 101297382
barium(2+);bis(2-ethylbenzoate)
CID 101299927
2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid
CID 68554769
2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
CID 134621793
(Z)-3-[2-(bromomethyl)phenyl]but-2-enoate
CID 23371310
3-benzoyl-2-methylbenzoate
CID 7723745
1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
3-ethyl-2-(trifluoromethyl)benzoate
CID 53405985

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-methylbenzoate?
The IUPAC name of 3-(bromomethyl)-2-methylbenzoate (CID 20520736) is 3-(bromomethyl)-2-methylbenzoate.
What is the SMILES notation for 3-(bromomethyl)-2-methylbenzoate?
The canonical SMILES for 3-(bromomethyl)-2-methylbenzoate is Cc1c(CBr)cccc1C(=O)[O-].
What is the InChIKey of 3-(bromomethyl)-2-methylbenzoate?
The InChIKey is FGQZFZSAWNRKNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9BrO2/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1.
What are the key properties of 3-(bromomethyl)-2-methylbenzoate?
3-(bromomethyl)-2-methylbenzoate has a molecular weight of 228.06 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-methylbenzoate is sourced from PubChem (CID 20520736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).