5-Chloromethyloxazolidin-2-one

HCID 90815

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Basic information

CAS: 22625-57-6
Standard SMILES: O=C1NCC(CCl)O1
InChIKey: FNOZCEQRXKPZEZ-UHFFFAOYSA-N
Molecular formula: C4H6ClNO2
Average molar mass: 135.55 g/mol
Monoisotopic mass: 135.00870611

Names & identifiers

Preferred name: 5-Chloromethyloxazolidin-2-one
IUPAC: 5-(chloromethyl)-1,3-oxazolidin-2-one
English name: 5-Chloromethyl-2-oxazolidinone
Molecular formula: C4H6ClNO2
Molecular weight: 135.55

Names & synonyms

22625-57-65-Chloromethyloxazolidin-2-oneEINECS 245-137-9NSC 1111585-(Chloromethyl)-2-oxazolidinoneDTXSID201302718RefChem:534974DTXCID30835867245-137-95-Chloromethyl-2-oxazolidinone5-(chloromethyl)oxazolidin-2-one5-(Chloromethyl)-1,3-oxazolidin-2-one

Show more names

AKOS BBS-00003979TIMTEC-BB SBB0042045-Chloromethyl-2-oxazolone5-Chlormethyloxazolidin-2-on5-Chloromethyl-2-oxazolidone5-chloromethyl-2-oxazolinone5-Chloromethyl-2-oxazolidinone >

2-Oxazolidinone, 5-(chloromethyl)-MFCD00005269C4H6ClNO25-Chloromethyl-2-oxazolidinone, 97%CS-W011062AS-40129NSC111158SCHEMBL1098287

Database identifiers

CAS: 22625-57-6
PubChem CID: 90815
DTXSID: DTXSID201302718
EC Number: 245-137-9
Nikkaji: J236.709B

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 106

Physicochemical properties

Melting point: 102 · 102-104 °C(lit.)
Boiling point: 382.8 · 382.8±11.0 °C(Predicted)
Density: 1.2994 · 1.2994 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Chloroform, Dichloromethane
form: powder to crystal
pka: 12.09 · 12.09±0.40(Predicted)
color: White to Almost white
InChI: 1S/C4H6ClNO2/c5-1-3-2-6-4(7)8-3/h3H,1-2H2,(H,6,7)
InChIKey: FNOZCEQRXKPZEZ-UHFFFAOYSA-N
SMILES: ClCC1CNC(=O)O1
CAS DataBase Reference: 22625 · 22625-57-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 24 · 24/25
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · 3
HS Code: 29349990 · 29349990
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

Safety data

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 29349990
risk_code: 36/37/38-22
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi,Xn
safety_code: 24/25
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310

Chemistry & industry

Applications

Uses5-Chloromethyl-2-oxazolidinone undergoes 4-methoxylation by direct electrochemical oxidation in methanol at graphite electrode to yield (4RS, 5S)-chloromethyl-4-methoxy-2-oxazolidinone.

General Description5-Chloromethyl-2-oxazolidinone undergoes 4-methoxylation by direct electrochemical oxidation in methanol at graphite electrode to yield (4RS, 5S)-chloromethyl-4-methoxy-2-oxazolidinone.