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20576-82-3 molecular structure
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4-[(tert-butoxy)carbonyl]benzoic acid

ChemBase ID: 12222
Molecular Formular: C12H14O4
Molecular Mass: 222.23716
Monoisotopic Mass: 222.08920893
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)C(=O)OC(C)(C)C)O
Canonical SMILES:
O=C(c1ccc(cc1)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C12H14O4/c1-12(2,3)16-11(15)9-6-4-8(5-7-9)10(13)14/h4-7H,1-3H3,(H,13,14)
InChIKey:
ILBDCOLCHNVWNS-UHFFFAOYSA-N

Cite this record

CBID:12222 http://www.chembase.cn/molecule-12222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(tert-butoxy)carbonyl]benzoic acid
IUPAC Traditional name
4-(tert-butoxycarbonyl)benzoic acid
Synonyms
4-(tert-Butoxycarbonyl)benzoic acid
4-(tert-Butoxycarbonyl)benzoic acid
tert-Butyl 4-carboxybenzoate
mono-(tert-Butyl) terephthalate
4-[(tert-butoxy)carbonyl]benzoic acid
CAS Number
20576-82-3
MDL Number
MFCD04037901
PubChem SID
160975529
PubChem CID
2760954

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6135063  H Acceptors
H Donor LogD (pH = 5.5) 0.8059382 
LogD (pH = 7.4) -0.65001327  Log P 2.6882653 
Molar Refractivity 59.1451 cm3 Polarizability 22.625416 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
209-212°C(dec) expand Show data source
209-212(dec.)°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
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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