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34224-31-2 molecular structure
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4-[(tert-butoxy)methyl]benzoic acid

ChemBase ID: 152290
Molecular Formular: C12H16O3
Molecular Mass: 208.25364
Monoisotopic Mass: 208.10994437
SMILES and InChIs

SMILES:
CC(C)(C)OCc1ccc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)COC(C)(C)C
InChI:
InChI=1S/C12H16O3/c1-12(2,3)15-8-9-4-6-10(7-5-9)11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey:
HXNWRKOKHLXUQN-UHFFFAOYSA-N

Cite this record

CBID:152290 http://www.chembase.cn/molecule-152290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(tert-butoxy)methyl]benzoic acid
IUPAC Traditional name
4-(tert-butoxymethyl)benzoic acid
Synonyms
4-(tert-Butoxymethyl)benzoic acid
4-(叔丁氧基甲基)苯甲酸
CAS Number
34224-31-2
MDL Number
MFCD01862971
Beilstein Number
2719166
PubChem SID
24852039
162246435
PubChem CID
4694749

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
20212 external link Add to cart Please log in.
Data Source Data ID
PubChem 4694749 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0630703  H Acceptors
H Donor LogD (pH = 5.5) 1.111534 
LogD (pH = 7.4) -0.56121993  Log P 2.560565 
Molar Refractivity 58.6869 cm3 Polarizability 22.546219 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147-151 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (T) expand Show data source
Empirical Formula (Hill Notation)
C12H16O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 20212 external link
Other Notes
Linker for the solid-phase synthesis of peptidomimetics1
Packaging
2.5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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