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478954-83-5 molecular structure
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2-[(benzyloxy)carbonyl](2H4)benzoic acid

ChemBase ID: 174704
Molecular Formular: C15H12O4
Molecular Mass: 256.25338
Monoisotopic Mass: 256.07355886
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)OCc1ccccc1)C(=O)O
Canonical SMILES:
O=C(c1ccccc1C(=O)O)OCc1ccccc1
InChI:
InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
InChIKey:
XIKIUQUXDNHBFR-UHFFFAOYSA-N

Cite this record

CBID:174704 http://www.chembase.cn/molecule-174704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(benzyloxy)carbonyl](2H4)benzoic acid
IUPAC Traditional name
2-[(benzyloxy)carbonyl](2H4)benzoic acid
Synonyms
1,2-(Benzene-d4)dicarboxylic Acid 1-(Phenylmethyl) Ester
1,2-(Benzene-d4)dicarboxylic Acid Mono(phenylmethyl) Ester
Phthalic Acid-d4 Benzyl Ester
2-[(Benzyloxy-d4)carbonyl]benzoic Acid
Benzyl Hydrogen Phthalate-d4
MBzP-d4
NSC 402008-d4
Monobenzyl Phthalate-d4
CAS Number
478954-83-5
PubChem SID
164230614
PubChem CID
71750778

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M524902 external link Add to cart
PubChem 71750778 external link
Data Source Data ID Price
TRC
M524902 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750778 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0835369  H Acceptors
H Donor LogD (pH = 5.5) 0.972906 
LogD (pH = 7.4) -0.105015464  Log P 3.3587787 
Molar Refractivity 69.9521 cm3 Polarizability 26.693525 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M524902 external link
Labelled Phthalate metabolite, which has been shown to influence preterm deliveries.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mineno, T., et al.: Chem. Pharm. Bull., 57, 1167 (2009)
  • • Aylward, L., et al.: Reg. Toxicol. Pharmacol., 55, 259 (2009)
  • • Engel, S., et al.: NeuroToxicol., 30, 522 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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