CAS 132098-59-0 (S,S)-2,2'-Methylenebis(4-phenyl-2-oxazoline) (HCID 736684)

Names & identifiers

Preferred name: (S,S)-2,2'-Methylenebis(4-phenyl-2-oxazoline)
IUPAC: (4S)-4-phenyl-2-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazole
English name: (S,S)-2,2'-METHYLENEBIS(4-PHENYL-2-OXAZOLINE)
Molecular formula: C19H18N2O2
Molecular weight: 306.36

Names & synonyms

132098-59-0(S,S)-2,2'-Methylenebis(4-phenyl-2-oxazoline)RefChem:408276624-478-0Bis((S)-4-phenyl-4,5-dihydrooxazol-2-yl)methaneOxazole, 2,2'-methylenebis[4,5-dihydro-4-phenyl-, (4S,4'S)-MFCD00192295(4S)-4-phenyl-2-{[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl}-4,5-dihydro-1,3-oxazole(4S)-4-phenyl-2-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazole(S,S)-2,2/'-METHYLENEBIS(4-PHENYL-2-OXAZOLINE)2,2 inverted exclamation marka-Methylenebis[(4S)-4-phenyl-2-oxazoline]Bis[(S)-4-phenyl-4,5-dihydrooxazol-2-yl]methane

Show more names

2,2'-METHYLENEBIS[(4S)-4-PHENYL-2-OXAZOLINE]SF1400572,2'-Methylene bis[(4S)-4-phenyl-2-oxazoline]4(S,S)-2,2'-METHYLENEBIS(4-PHENYL-2-OXAZOLINE)Bis((4S)-4,5-dihydro-4-phenyloxazol-2-yl)methane2,2′-Methylenebis[(4S)-4-phenyl-2-oxazoline](S,S)-2,2''-METHYLENEBIS(4-PHENYL-2-OXAZOLINE) 97+%

SCHEMBL820194rel-(4R,4'R)-2,2'-Methylenebis[4,5-dihydro-4-phenyloxazole]188255-27-8AKOS016010025CS-W009934AS-70918SY257454D94481

Database identifiers

CAS: 132098-59-0
PubChem CID: 736684
EC Number: 624-478-0
Nikkaji: J782.899C

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 43.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 420

Physicochemical properties

Boiling point: 131 · 131-134 °C0.01 mm Hg(lit.)
Density: 1.28 g/mL · 1.28 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.587
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: viscous liquid
pka: 4.54 · 4.54±0.70(Predicted)
Appearance: Light yellow to yellow Viscous Liquid
optical activity: 20 · [α]20/D ~ 90°, c = 1 in ethanol
BRN: 4202633 · 4202633
InChI: 1S/C19H18N2O2/c1-3-7-14(8-4-1)16-12-22-18(20-16)11-19-21-17(13-23-19)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17-/m1/s1
InChIKey: IUFHJPXOLHSJTC-IAGOWNOFSA-N
SMILES: C1OC(CC2=N[C@H](CO2)c3ccccc3)=N[C@H]1c4ccccc4
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesC2 symmetric ligand for enantioselective catalysis. Easily forms bidentate coordination complexes due to the strong affinity of the oxazoline nitrogen for various metals.