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108052-76-2 molecular structure
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tert-butyl 4-(bromomethyl)benzoate

ChemBase ID: 67273
Molecular Formular: C12H15BrO2
Molecular Mass: 271.1503
Monoisotopic Mass: 270.02554172
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)CBr)OC(C)(C)C
Canonical SMILES:
BrCc1ccc(cc1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3
InChIKey:
GSIBTIUXYYFCPU-UHFFFAOYSA-N

Cite this record

CBID:67273 http://www.chembase.cn/molecule-67273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(bromomethyl)benzoate
IUPAC Traditional name
tert-butyl 4-(bromomethyl)benzoate
Synonyms
tert-Butyl 4-(bromomethyl)benzoate
4-(Bromomethyl)benzoic acid tert-butyl ester
tert-Butyl 4-(bromomethyl)benzoate
4-Bromomethylbenzoic acid tert-butyl ester
CAS Number
108052-76-2
MDL Number
MFCD04973450
PubChem SID
162033009
PubChem CID
11414578

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8034198  LogD (pH = 7.4) 3.8034198 
Log P 3.8034198  Molar Refractivity 64.7393 cm3
Polarizability 24.785618 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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