Ethanethioic acid, S-(3-chloro-2-methyl-3-oxopropyl) ester

HCID 103458
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Basic information

CAS
64805-64-7
Standard SMILES
CC(=O)SCC(C)C(=O)Cl
InChIKey
LUDPWTHDXSOXDX-UHFFFAOYSA-N
Molecular formula
C6H9ClO2S
Average molar mass
180.65 g/mol
Monoisotopic mass
180.00117821

Names & identifiers

Preferred name
Ethanethioic acid, S-(3-chloro-2-methyl-3-oxopropyl) ester
IUPAC
S-(3-chloro-2-methyl-3-oxopropyl) ethanethioate
English name
S-(3-chloro-2-methyl-3-oxopropyl) ethanethioate
Molecular formula
C6H9ClO2S
Molecular weight
180.65

Names & synonyms

S-(3-Chloro-2-methyl-3-oxopropyl) ethanethioate2-Methyl-3-(acetylthio)propionyl chlorideEINECS 265-242-3EINECS 274-580-0Ethanethioic acid, S-(3-chloro-2-methyl-3-oxopropyl) esterDTXSID50886699S-(3-Chloro-2-methyl-3-oxopropyl) (1)ethanethioateRefChem:138187DTXCID201007928265-242-364805-64-7Milnacipran Impurity 4
Show more names
3-ACETYLSULFUR-2-METHYLPROPIONYL CHLORIDE(3-chloro-2-methyl-3-oxopropyl) ethanethioateThioacetic acid S-(2-chloroformylpropyl) esterEthanethioic acid S-(3-chloro-2-methyl-3-oxopropyl)esterethanethioic acid, s-(3-chloro-2-methyl-3-oxopropyl)ester
ethanethioic acid S-(3-chloro-2-methyl-3-oxopropyl) ester3-Acetylthio-2-methylpropanoic acid chlorideSCHEMBL5295104b-(acetylthio)isobutyryl chlorideAKOS0062910693-acetylthio-2-methylpropanoyl chloride3-acetylthio-2-methylpropionyl chloride3-acetylthio -2-methylpropanoyl chloride

Database identifiers

CAS
64805-64-7
PubChem CID
103458
DTXSID
DTXSID50886699
EC Number
265-242-3
Nikkaji
J106.075I

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
59.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
10

Physicochemical properties

Boiling point
229.1 · 229.1±23.0 °C(Predicted)
Density
1.224 · 1.224±0.06 g/cm3(Predicted)
EPA Substance Registry System
Ethanethioic acid, S-(3-chloro-2-methyl-3-oxopropyl) ester (64805-64-7)
Symbol(GHS)
5 · GHS05
Signal word
Danger
Hazard statements
314 · H314

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P332+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

tsca
TSCA listed
Signal word
Danger
Symbol(GHS)
GHS05
Hazard statements
H314
Precautionary statements
P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationEthanethioic acid, S-(3-chloro-2-methyl-3-oxopropyl) ester: INACTIVE

Suppliers9 total

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]

Related reactions

68 records
New reaction record

Compound notes

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