Basic information
- CAS
890-98-2- Standard SMILES
O=C(OCc1ccccc1)C(O)c1ccccc1- InChIKey
JFKWZVQEMSKSBU-UHFFFAOYSA-N- Molecular formula
- C15H14O3
- Average molar mass
- 242.27 g/mol
- Monoisotopic mass
- 242.0942943
Names & identifiers
- Preferred name
- Benzyl mandelate
- IUPAC
- benzyl 2-hydroxy-2-phenylacetate
- English name
- Benzyl DL-mandelate
- Molecular formula
- C15H14O3
- Molecular weight
- 242.27
Names & synonyms
890-98-2BENZYL MANDELATEBenzylmandelate2QN49PWH71NSC-9522RefChem:118883212-965-7benzyl 2-hydroxy-2-phenylacetateBenzyl DL-mandelateBenzylinBenzyl-dl-mandelatedl-Mandelic acid benzyl ester
Show more names
NS 9522Benzyl-DL-mandelatBenzylDL-Mandelate>mandelic acid benzyl esterDL-MANDELIC ACID BENZYL ESTER 98+%Phenylhydroxyacetic acid benzyl ester
Mandelic acid, benzyl esterMFCD00021856Phenylglycolic acid benzyl esterNSC 9522(RS)-BENZYL MANDELATEalpha-Hydroxybenzeneacetic acid phenylmethyl esterDTXSID301035097AKOS024302275
Database identifiers
- CAS
890-98-2- PubChem CID
- 13461
- DTXSID
DTXSID301035097- ChEMBL
CHEMBL3546284- UNII
- 2QN49PWH71
- EC Number
- 212-965-7
- Nikkaji
- J58.408H
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Melting point
- 93 · 93-95 °C
- Boiling point
- 386.8 · 386.8±27.0 °C(Predicted)
- Density
- 1.204 · 1.204±0.06 g/cm3(Predicted)
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 12.15 · 12.15±0.20(Predicted)
- color
- White to Almost white
- FDA UNII
- 2 QN49PWH71 · 2QN49PWH71
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- HS Code
- 2918.19 · 2918.19.1500
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): 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 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- hs_code
- 2918.19.1500
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-24/25
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers37 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
重庆科脉材料科技有限公司13370757113 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
TCI AMERICA800-4238616 · [email protected]
Related reactions
3 records
Compound notes
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