Benzoic anhydride
PubChem CID: 7167
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| Compound Synonyms | BENZOIC ANHYDRIDE, 93-97-0, Benzoyl benzoate, Benzoic acid, anhydride, Benzoyl anhydride, Benzoylbenzoate, benzoic acid anhydride, Phenyl anhydride, EINECS 202-291-1, Benzoesaeureanhydrid, UNII-9K7X34FOV2, MFCD00003073, NSC 37116, 9K7X34FOV2, DTXSID1029122, CHEBI:38815, AI3-03698, NSC-37116, BENZOIC ANHYDRIDE [MI], DTXCID509122, Benzoic Anhydride (>90%), phenylcarbonyl benzoate, Benzoic acid, 1,1'-anhydride, Benzoate, anhydride, Phenyl anhydride #, Bz2O, Bis(phenylcarbonyl)ether, (PhCO)2O, Benzoic anhydride, >=95%, SCHEMBL52413, Benzoic acid, 1,1'anhydride, CHEMBL3185530, HY-Y1374, NSC37116, Tox21_200829, STL445520, AKOS000121027, FB07688, CAS-93-97-0, NCGC00248845-01, NCGC00258383-01, BS-18261, B0078, CS-0017826, NS00039830, EN300-19689, D72527, Benzoic anhydride, Vetec(TM) reagent grade, 89%, Q11567424, F0898-0250, 202-291-1 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | CHIHQLCVLOXUJW-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2-propenoic acid, 3-phenyl-, ethyl ester, Benzoic acid, 1,1'-anhydride, Benzoic acid, anhydride, Benzoic anhydride, Benzoyl anhydride, Benzoyl benzoate, Benzoylbenzoate, Phenyl anhydride |
| Heavy Atom Count | 17.0 |
| Compound Name | Benzoic anhydride |
| Description | Benzoyl benzoate, also known as benzoesaeureanhydrid or benzoic acid, anhydride, is a member of the class of compounds known as benzyloxycarbonyls. Benzyloxycarbonyls are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzoyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Benzoyl benzoate can be synthesized from benzoic acid. Benzoyl benzoate can also be synthesized into benzoximate. Benzoyl benzoate can be found in wild celery, which makes benzoyl benzoate a potential biomarker for the consumption of this food product. |
| Exact Mass | 226.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.063 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 245.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.23 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzoyl benzoate |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H |
| Smiles | C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2 |
| Xlogp | 3.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C14H10O3 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all