1,1-Bis(methylthio)-2-nitroethylene

HCID 83623
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Basic information

CAS
13623-94-4
Standard SMILES
CSC(=C[N+](=O)[O-])SC
InChIKey
NXGHEDHQXXXTTP-UHFFFAOYSA-N
Molecular formula
C4H7NO2S2
Average molar mass
165.2 g/mol
Monoisotopic mass
164.99182046

Overview

structure

Names & identifiers

Preferred name
1,1-Bis(methylthio)-2-nitroethylene
IUPAC
1,1-bis(methylsulfanyl)-2-nitroethene
English name
1,1-Bis(methylthio)-2-nitroethylene
Molecular formula
C4H7NO2S2
Molecular weight
165.23

Names & synonyms

1,1-Bis(methylthio)-2-nitroethylene13623-94-41-Nitro-2,2-bis(methylthio)ethyleneEthene, 1,1-bis(methylthio)-2-nitro-NSC-24151338A002C515DTXSID90159738RefChem:76553DTXCID1082229237-108-41,1-bis(methylsulfanyl)-2-nitroetheneNitroketene dimethyl mercaptal
Show more names
AKOS 91946NSC 241513Ranitidine Methyl IodideNitroketeneDimethylmercaptole2-NITRO-1,1-DIMETHYLTHIOETHYLENE1,1-BIS-METHYLTHIO-2-NITROETHENE1,1-DIMETHYLTHIO-2-NITROETHYLENE
1,1-bis(methylthio)-2-nitroetheneC4H7NO2S2MFCD00010443bis(methylthio)-2-nitroethylene(2-nitroethene-1,1-diyl)bis(methylsulfane)1,1-bis-(methylthio)-2-nitroethene1,1-dimethylthio-2-nitroethene1.1-Bis(methylthio)-2-nitroethylene

Database identifiers

CAS
13623-94-4
PubChem CID
83623
DTXSID
DTXSID90159738
ChEMBL
CHEMBL3397109
UNII
38A002C515
EC Number
237-108-4
Nikkaji
J208.166K

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
96.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
9

Physicochemical properties

Melting point
125 · 125-127 °C(lit.)
Boiling point
248.6 · 248.6±35.0 °C(Predicted)
Density
1.331 · 1.331 (estimate)
refractive index
1.548 · 1.5480 (estimate)
storage temp.
2 · 2-8°C
solubility
Chloroform (Slightly), Ethyl Acetate (Slightly)

Safety & regulation

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 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 06-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27306

1,1-Bis(methylthio)-2-nitroethylene: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F
10-13
PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
ridadr
UN 3335
hs_code
29049090
risk_code
36/37/38

Chemistry & industry

Applications

UsesBis(methylthio)-2-nitroethylene is a synthetic intermediate as well as an Impurity of the ulcerostatic agent, Ranitidine (R120000).

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

Related reactions

387 records
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Compound notes

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