CAS 90719-32-7 (S)-4-Benzyl-2-oxazolidinone (HCID 736225)

Overview

(S)-4-BENZYL-2-OXAZOLIDINONE is a member of benzenes.

Names & identifiers

Preferred name: (S)-4-Benzyl-2-oxazolidinone
IUPAC: (4S)-4-benzyl-1,3-oxazolidin-2-one
English name: (S)-4-Benzyl-2-oxazolidinone
Molecular formula: C10H11NO2
Molecular weight: 177.2

Names & synonyms

(S)-4-Benzyl-2-oxazolidinone90719-32-7DTXSID00352970RefChem:408044DTXCID40304034618-632-6(s)-4-benzyloxazolidin-2-one(4S)-4-benzyl-1,3-oxazolidin-2-one(s)-(-)-4-benzyl-2-oxazolidinoneMFCD000644962-Oxazolidinone, 4-(phenylmethyl)-, (4S)-(s)-4-benzyl-2-oxazolidone

Show more names

S-BOZ4-Benzyl-oxazolidin-2-oneS-BOATB-2043(S)-4-BenzyL(S)-4-Benzyl-2-oxazo

(4S)-4-(Phenylmethyl)-2-oxazolidinone(-)-4-Benzyl-2-oxazolidinone(4S)-4-benzyloxazolidin-2-one(s)-4-(phenylmethyl)-2-oxazolidinone(4S)-4-(Phenylmethyl)-1,3-oxazolidin-2-one(s)-(+)-4-benzyl-2-oxazolidinone(s)-4-benzyl-oxazolidin-2-one4-Benzyl-1,3-oxazolidin-2-one #

Database identifiers

CAS: 90719-32-7
PubChem CID: 736225
DTXSID: DTXSID00352970
ChEBI: CHEBI:194622
UNII: EC46HZ6ALH
EC Number: 618-632-6
Nikkaji: J612.324D

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 187

Physicochemical properties

Melting point: 86 · 86-88 °C(lit.)
alpha: -62 · -62 º (C=1, CHCl3)
Boiling point: 309.12 °C · 309.12°C (rough estimate)
Density: 1.1607 · 1.1607 (rough estimate)
refractive index: -14.5 ° · -14.5 ° (C=5, MeOH)
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Crystalline Powder
pka: 12.78 · 12.78±0.40(Predicted)
color: White to very slightly yellow
optical activity: 20 · [α]20/D 63°, c = 1 in chloroform
Water Solubility: Insoluble in water.
Sensitive: Hygroscopic
BRN: 3649667 · 3649667
InChI: 1S/C10H11NO2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m0/s1
InChIKey: OJOFMLDBXPDXLQ-VIFPVBQESA-N
SMILES: O=C1N[C@H](CO1)Cc2ccccc2
CAS DataBase Reference: 90719 · 90719-32-7(CAS DataBase Reference)
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Warning
Hazard statements: 302 · H302-H373
Precautionary statements: 260 · P260-P264-P270-P301+P312-P314-P501
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25-36-26-37/39
WGK Germany: 3 · 3
F: 3 · 3-10
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralSTOT · Acute Tox. 4 OralSTOT RE 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (96.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P301+P317, P319, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 110 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (96.4%)

Safety data

F: 3-10
PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29349990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS08
hazard_code: Xi
safety_code: 24/25-36-26-37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H373
Hazard Classifications: Acute Tox. 4 OralSTOT RE 2
Precautionary statements: P260-P264-P270-P301+P312-P314-P501

Chemistry & industry

Applications · 2 items

Uses(S)-(-)-4-Benzyl-2-oxazolidinone is used in chiral auxiliary asymmetric alkylation. It has been used in the synthesis of (S)-equol. Preparation and functionalization of chiral, stabilized ylides. It was used for asymmetric synthesis of (3R)- and (3S)-piperazic acid.

UsesAs an oxazolidinone, (S)-4-Benzyl-2-Oxazolidinone can be used in chiral auxiliary asymetric synthesis.