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Monobenzyl Phthalate

CAT: 0572-TRC-M524900-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M524900-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2528-16-7
Synonyms
1,2-Benzenedicarboxylic acid, mono(phenylmethyl) ester (9CI); Phthalic acid, benzyl ester (6CI,7CI,8CI); 2-[(Benzyloxy)carbonyl]benzoic acid; Benzyl hydrogen phthalate; Monobenzyl phthalate; NSC 402008
Hazard Statement
May damage fertility or the unborn child; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
OC(=O)c1ccccc1C(=O)OCc2ccccc2
Molecular Formula
C15 H12 O4
Molecular Weight
256.25
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)
Additionnal Information
IUPAC name: 2-phenylmethoxycarbonylbenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Monobenzyl phthalate

Monobenzyl phthalate is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of benzyl alcohol. It is a major metabolite of the plasticiser butyl benzyl phthalate (BBP). It has a role as a xenobiotic metabolite and a xenoestrogen. It is functionally related to a benzyl alcohol.

CAS Number2528-16-7
PubChem CID31736
IUPAC Name2-phenylmethoxycarbonylbenzoic acid
Molecular FormulaC15H12O4
Molecular Weight256.25
XLogP3.3
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count19
Formal Charge0
Complexity320
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O
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
Chemical Structure
2D Structure
2D structure of Monobenzyl phthalate
CAS: 2528-16-7
CID: 31736
Formula: C15H12O4
MW: 256.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight256.25
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass256.07355886
Monoisotopic Mass256.07355886
Topological Polar Surface Area63.6 Ų
Heavy Atom Count19
Formal Charge0
Complexity320
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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