Fluorocholine chloride

HCID 404591

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Basic information

CAS: 459424-38-5
Standard SMILES: C[N+](C)(CF)CCO.[Cl-]
InChIKey: QJEHIIJVWXGJAB-UHFFFAOYSA-M
Molecular formula: C5H13ClFNO
Average molar mass: 157.61 g/mol
Monoisotopic mass: 157.0669699

Names & identifiers

Preferred name: Fluorocholine chloride
IUPAC: fluoromethyl-(2-hydroxyethyl)-dimethylazanium chloride
English name: FLUOROCHOLINE
Molecular formula: C5H13ClFNO
Molecular weight: 157.61

Names & synonyms

Fluorocholine chlorideRefChem:599422805-617-6459424-38-5n-(fluoromethyl)-2-hydroxy-n,n-dimethylethanaminium chlorideFluorocholine (chloride)MFCD07995053fluoromethyl-(2-hydroxyethyl)-dimethylazanium;chlorideFluoromethylcholine Chloride (>90%)CCRIS 9400Ethanaminium, N-(fluoromethyl)-2-hydroxy-N,N-dimethyl-, chlorideEthanaminium,N-(fluoromethyl)-2-hydroxy-N,N-dimethyl-, chloride (9CI)

Show more names

FCHFCH CHLORIDEFLUOROCHOLINEFLUOROCHLOLINECholine chloride fluorideFLUOROMETHYLCHOLINE CHLORIDEFluoromethylcholine Chloride (>2-fluorooxyethyl(trimethyl)ammonium

N-Fluoromethyl-2-hydroxy-N,N-dimethylethanaminium chlorideN-(FLUOROMETHYL)-2-HYDROXY-N,N-DIMETHYLETHAN-1-AMINIUM CHLORIDENSC720948(fluoromethyl)(2-hydroxyethyl)dimethylazanium chlorideorb2939171orb3033012SCHEMBL7240345CHEMBL5286912

Database identifiers

CAS: 459424-38-5
PubChem CID: 404591
DTXSID: DTXSID601365877
ChEMBL: CHEMBL5286912
EC Number: 805-617-6

Properties

Computed structural properties

Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 65.4

Physicochemical properties

Melting point: 184 · 184-185
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Methanol (Slightly), Water (Slightly)
form: Solid
color: White to Off-White
InChI: InChI=1S/C5H13FNO.ClH/c1-7(2,5-6)3-4-8;/h8H,3-5H2,1-2H3;1H/q+1;/p-1
InChIKey: QJEHIIJVWXGJAB-UHFFFAOYSA-M
SMILES: C(CO)[N+](C)(CF)C.[Cl-]
CAS DataBase Reference: 459424 · 459424-38-5
FDA UNII: 6029 HGL0QP · 6029HGL0QP
UNSPSC Code: 41106300 · 41106300
NACRES: 77 · NA.77
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280

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 · 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

wgk: WGK 3
hs_code: 2922290090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P271-P280

Chemistry & industry

Applications

UsesFluorocholine (chloride) is a biochemical reagent that can be used as a biological material or organic compound for life science related research[1].

Suppliers32 total

湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海钰源生物化学有限公司021-13814116 13814116708 · [email protected]

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Compound notes

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