(2S)-2-(3,4-Difluorophenyl)oxirane

HCID 30070539CAS 1006376-63-1
Substructure searchFind similar structures

Basic information

Standard SMILES
Fc1ccc([C@H]2CO2)cc1F
InChIKey
UNJRFWWCCAHSRB-MRVPVSSYSA-N
Molecular formula
C8H6F2O
Average molar mass
156.13 g/mol
Monoisotopic mass
156.03867125

Names & identifiers

Preferred name
(2S)-2-(3,4-Difluorophenyl)oxirane
IUPAC
(2S)-2-(3,4-difluorophenyl)oxirane
English name
(S)-2-(3,4-Difluorophenyl)oxirane
Molecular formula
C8H6F2O
Molecular weight
156.13

Names & synonyms

1006376-63-1(2S)-2-(3,4-difluorophenyl)oxiraneDTXSID50652710RefChem:68926DTXCID10603460Oxirane, 2-(3,4-difluorophenyl)-, (2S)-600-116-7(S)-2-(3,4-Difluorophenyl)oxiraneTicagrelor Impurity 80MFCD23142999SCHEMBL248563SCHEMBL29634686
Show more names
Ticagrelor Impurity 100Oxirane, 2-(3,4-difluorophenyl)-,(2S)-2-(((3aR,4R,6R,6aS)-6-(6-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-2-(propylthio)-9H-purin-9-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol
YQF3001UNJRFWWCCAHSRB-MRVPVSSYSA-NCS-B0683AKOS016844951(2S)-2-(3,4-difluorophenyl) oxiraneCS-16864SY386313DB-223821

Database identifiers

CAS
1006376-63-1
PubChem CID
30070539
DTXSID
DTXSID50652710
EC Number
600-116-7
Nikkaji
J2.688.116A

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
12.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
11

Physicochemical properties

Boiling point
186.8 · 186.8±40.0 °C(Predicted)
Density
1.335 · 1.335±0.06 g/cm3(Predicted)
storage temp.
2 · Storage temp. 2-8°C
form
liquid
color
Colourless to light yellow
InChI
InChI=1S/C8H6F2O/c9-6-2-1-5(3-7(6)10)8-4-11-8/h1-3,8H,4H2/t8-/m1/s1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (100%)

Safety data

hs_code
2932990090
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H315-H319-H335
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Applications

Uses(S)-2-(3,4-Difluorophenyl)oxirane is an impurity of ticagrelor and is used as a standard control.

Upstream & downstream products

Suppliers50 total

天津始加生物医药科技有限公司15022261580 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

Related reactions

4 records
New reaction record

Linked notes

Loading…