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33704-19-7 molecular structure
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3-[(tert-butoxy)carbonyl]benzoic acid

ChemBase ID: 12219
Molecular Formular: C12H14O4
Molecular Mass: 222.23716
Monoisotopic Mass: 222.08920893
SMILES and InChIs

SMILES:
C(=O)(c1cc(ccc1)C(=O)OC(C)(C)C)O
Canonical SMILES:
O=C(c1cccc(c1)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C12H14O4/c1-12(2,3)16-11(15)9-6-4-5-8(7-9)10(13)14/h4-7H,1-3H3,(H,13,14)
InChIKey:
OFILKMBFUQQLSU-UHFFFAOYSA-N

Cite this record

CBID:12219 http://www.chembase.cn/molecule-12219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(tert-butoxy)carbonyl]benzoic acid
IUPAC Traditional name
3-(tert-butoxycarbonyl)benzoic acid
Synonyms
mono-(tert-Butyl) isophthalate
3-(tert-Butoxycarbonyl)benzoic acid
3-[(tert-butoxy)carbonyl]benzoic acid
CAS Number
33704-19-7
MDL Number
MFCD04037899
PubChem SID
160975526
PubChem CID
2760951

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2760951 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8487365  H Acceptors
H Donor LogD (pH = 5.5) 1.0331253 
LogD (pH = 7.4) -0.5510555  Log P 2.6882653 
Molar Refractivity 59.1451 cm3 Polarizability 22.624754 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147 - 149°C expand Show data source
152-153°C expand Show data source
152-155°C expand Show data source
Hydrophobicity(logP)
3.27 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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