(alphaS)-alpha-(Chloromethyl)-3,4-difluorobenzenemethanol

HCID 25324204CAS 1006376-60-8

Substructure search Find similar structures

Basic information

Standard SMILES: O[C@H](CCl)c1ccc(F)c(F)c1
InChIKey: RYOLLNVCYSUXCP-MRVPVSSYSA-N
Molecular formula: C8H7ClF2O
Average molar mass: 192.59 g/mol
Monoisotopic mass: 192.01534896

Names & identifiers

Preferred name: (alphaS)-alpha-(Chloromethyl)-3,4-difluorobenzenemethanol
IUPAC: (1S)-2-chloro-1-(3,4-difluorophenyl)ethanol
English name: (1S)-2-chloro-1-(3,4-difluorophenyl)-1-ethanol
Molecular formula: C8H7ClF2O
Molecular weight: 192.59

Names & synonyms

1006376-60-8(alphaS)-alpha-(Chloromethyl)-3,4-difluorobenzenemethanolRefChem:405760(S)-2-Chloro-1-(3,4-difluorophenyl)ethanol(1S)-2-chloro-1-(3,4-difluorophenyl)ethanol(1S)-2-Chloro-1-(3,4-difluorophenyl)ethan-1-olMFCD09863590(1S)-2-chloro-1-(3,4-difluorophenyl)-1-ethanolTicagrelor Impurity 81Benzenemethanol, alpha-(chloromethyl)-3,4-difluoro-, (alphaS)-(S)-2-Chloro-1-(3,4-difluoro-phenyl)-ethanolTigrelo Impurity 45

Show more names

(S)-2-chloro-1-(3,4difluorophenyl)ethan-1-olBenzenemethanol, α-(chloromethyl)-3,4-difluoro-(αS)-α-(Chloromethyl)-3,4-difluorobenzenemethanolBenzenemethanol, α-(chloromethyl)-3,4-difluoro-, (αS)-Benzenemethanol, α-?(chloromethyl)?-?3,?4-?difluoro-?, (αS)?-

(ALPHAS)-ALPHATicagrelor Impurity N40SCHEMBL2396253SCHEMBL29464069DTXSID50649589RYOLLNVCYSUXCP-MRVPVSSYSA-NGQB37660AKOS016844937

Database identifiers

CAS: 1006376-60-8
PubChem CID: 25324204
DTXSID: DTXSID50649589
EC Number: 819-945-2
Nikkaji: J2.402.094K

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 145

Physicochemical properties

Boiling point: 256.3 · 256.3±35.0 °C(Predicted)
Density: 1.372 · 1.372±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 12.49 · 12.49±0.20(Predicted)
form: viscous liquid
color: Clear, almost colourless
optical activity: Consistent with structure
InChI: InChI=1/C8H7ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,12H,4H2/t8-/s3
InChIKey: RYOLLNVCYSUXCP-SBYBRXNCNA-N
SMILES: [C@@H](C1=CC=C(F)C(F)=C1)(O)CCl |&1:0,r|
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Danger
Hazard statements: 301 · H301-H315-H317-H319-H334-H335
Precautionary statements: 261 · P261-P280-P301+P310-P305+P351+P338-P342+P311
HS Code: 2906290090 · 2906290090
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

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

Hazard information

Regulatory InformationStatus: Active Update: 29-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22151

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Safety data

hs_code: 2906290090
Signal word: Danger
Symbol(GHS): GHS06,GHS08
Hazard statements: H301-H315-H317-H319-H334-H335
REACH Registrations: Active
Precautionary statements: P261-P280-P301+P310-P305+P351+P338-P342+P311

Chemistry & industry

Applications · 1 item

Uses(S)-2-Chloro-1-(3,4-difluorophenyl)ethanol is a building block used in organic synthesis including bein an intermediate in the synthesis of Ticagrelor (T437700), the first reversible oral P2Y12 receptor antagonist, provides faster, greater, and more consistent ADP-receptor inhibition than Clopidogrel.