Basic information
- CAS
76-89-1- Standard SMILES
COC(=O)C(O)(c1ccccc1)c1ccccc1- InChIKey
LJFIHTFNTGQZJL-UHFFFAOYSA-N- Molecular formula
- C15H14O3
- Average molar mass
- 242.27 g/mol
- Monoisotopic mass
- 242.09429431
Names & identifiers
- Preferred name
- Methyl benzilate
- IUPAC
- methyl 2-hydroxy-2,2-diphenylacetate
- English name
- Methyl benzilate
- Molecular formula
- C15H14O3
- Molecular weight
- 242.27
Names & synonyms
Methyl benzilate76-89-1methyl 2-hydroxy-2,2-diphenylacetateMethyl diphenylglycolateBenzilic acid, methyl esterBenzeneacetic acid, .alpha.-hydroxy-.alpha.-phenyl-, methyl esterMethyl hydroxydiphenylacetateNSC 57672Methyl .alpha.-phenylmandelate692D4TH3BMEINECS 200-991-1Methyl .alpha.-hydroxydiphenylacetate
Show more names
ASISCHEM D13388Methyl benzillateMethyl triacetateMethylbenzilate,98%Methyl benzilate,99%ethyl a-phenylmandelateMethyldiphenylplycollateBENZILIC ACID METHYL ESTER
NSC-57672DTXSID5058804EC 200-991-12-HYDROXY-2,2-DIPHENYLACETIC ACID METHYL ESTERBenzeneacetic acid, alpha-hydroxy-alpha-phenyl-, methyl esterRefChem:817638DTXCID4047836METHYL ALPHA-PHENYLMANDELATE
Database identifiers
- CAS
76-89-1- PubChem CID
- 66159
- DTXSID
DTXSID5058804- UNII
- 692D4TH3BM
- EC Number
- 200-991-1
- Nikkaji
- J34.382J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 257
Physicochemical properties
- Melting point
- 73 °C · 73 °C
- Boiling point
- 187 °C · 187 °C
- Density
- 1.1515 · 1.1515 (rough estimate)
- refractive index
- 1.557 · 1.5570 (estimate)
- Flash point
- 187 °C/13mm · 187°C/13mm
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 11.38 · 11.38±0.29(Predicted)
- form
- Solid
- color
- White
- Water Solubility
- Soluble in methanol. Insoluble in water.
- Merck
- 14 · 14,1080
- BRN
- 2121492 · 2121492
- CAS DataBase Reference
- 76 · 76-89-1(CAS DataBase Reference)
- FDA UNII
- 692 D4TH3BM · 692D4TH3BM
- NIST Chemistry Reference
- Methyl benzilate(76-89-1)
- EPA Substance Registry System
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 12-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/18077
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- tsca
- TSCA listed
- hs_code
- 29181990
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-24/25
- Hazard statements
- H302+H312+H332-H315-H319
- REACH Registrations
- Active
- Precautionary statements
- P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetic acid, .alpha.-hydroxy-.alpha.-phenyl-, methyl ester: ACTIVE
Applications
UsesIt is used as a pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
12 records
Compound notes
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