methyl 4-chloro-3-(dibromomethyl)benzoate

C9H7Br2ClO2 — CID 155366395

IUPACmethyl 4-chloro-3-(dibromomethyl)benzoate
SMILESCOC(=O)c1ccc(Cl)c(C(Br)Br)c1
InChIInChI=1S/C9H7Br2ClO2/c1-14-9(13)5-2-3-7(12)6(4-5)8(10)11/h2-4,8H,1H3
InChIKeyBHEYECZBFLBHAV-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.91
Rot. Bonds2

About methyl 4-chloro-3-(dibromomethyl)benzoate

methyl 4-chloro-3-(dibromomethyl)benzoate (PubChem CID 155366395) has the molecular formula C9H7Br2ClO2 and a molecular weight of 342.41 g/mol. Its IUPAC name is methyl 4-chloro-3-(dibromomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(dibromomethyl)benzoate
PubChem CID155366395
Molecular FormulaC9H7Br2ClO2
Molecular Weight342.41 g/mol
Exact Mass339.85
IUPAC Namemethyl 4-chloro-3-(dibromomethyl)benzoate
SMILESCOC(=O)c1ccc(Cl)c(C(Br)Br)c1
InChIInChI=1S/C9H7Br2ClO2/c1-14-9(13)5-2-3-7(12)6(4-5)8(10)11/h2-4,8H,1H3
InChIKeyBHEYECZBFLBHAV-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.91
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

methyl 3-chloro-4-(dibromomethyl)benzoate
CID 68731754
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 4-(2-bromopropanoyl)-3-chlorobenzoate
CID 134648606
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
(2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium
CID 144877713
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate
CID 58306484
methyl 3-(dibromomethyl)benzoate
CID 11174289
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
CID 10409472
methyl 4-chloro-3-(pentan-3-ylamino)benzoate
CID 43714787

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(dibromomethyl)benzoate?
The IUPAC name of methyl 4-chloro-3-(dibromomethyl)benzoate (CID 155366395) is methyl 4-chloro-3-(dibromomethyl)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(dibromomethyl)benzoate?
The canonical SMILES for methyl 4-chloro-3-(dibromomethyl)benzoate is COC(=O)c1ccc(Cl)c(C(Br)Br)c1.
What is the InChIKey of methyl 4-chloro-3-(dibromomethyl)benzoate?
The InChIKey is BHEYECZBFLBHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2ClO2/c1-14-9(13)5-2-3-7(12)6(4-5)8(10)11/h2-4,8H,1H3.
What are the key properties of methyl 4-chloro-3-(dibromomethyl)benzoate?
methyl 4-chloro-3-(dibromomethyl)benzoate has a molecular weight of 342.41 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(dibromomethyl)benzoate is sourced from PubChem (CID 155366395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).