Dimethyl 2,2'-dithiobisbenzoate

HCID 79574CAS 5459-63-2
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)c1ccccc1SSc1ccccc1C(=O)OC
InChIKey
NECMWXVJIUGCSW-UHFFFAOYSA-N
Molecular formula
C16H14O4S2
Average molar mass
334.4 g/mol
Monoisotopic mass
334.03335127

Names & identifiers

Preferred name
Dimethyl 2,2'-dithiobisbenzoate
IUPAC
methyl 2-[(2-methoxycarbonylphenyl)disulfanyl]benzoate
English name
dimethyl 2,2'-dithiobisbenzoate
Molecular formula
C16H14O4S2
Molecular weight
334.4

Names & synonyms

5459-63-2Dimethyl 2,2'-dithiobisbenzoateDimethyl 2,2'-disulfanediyldibenzoateMethyl 2-{[2-(methoxycarbonyl)phenyl]disulfanyl}benzoateDimethyl 2,2'-dithiodibenzoatemethyl 2-[(2-methoxycarbonylphenyl)disulfanyl]benzoateMFCD00025860methyl 2-{[2-(methoxycarbonyl)phenyl]disulfanyl}benzenecarboxylateN7KHP22KW4NSC5343NSC-53431,1'-Dimethyl 2,2'-dithiobis[benzoate]
Show more names
2,2'-Dithiobis(benzoic acid methyl)2,2'-Dithiodibenzoic acid dimethyl ester2,2'-dithiodibenzenemacetic acidimethyl esterdimethyl 2,2-disulfanediyldibenzoate(WX191482)
Benzoic acid, 2,2'-dithiobis-, dimethyl estermethyl 2-{[2-(methoxycarbonyl)phenyl]dithio}benzoateBENZOIC ACID, 2,2'-DITHIOBIS-, 1,1'-DIMETHYL ESTERmethyl 2-[[2-(methoxycarbonyl)phenyl]dithio]benzoateNSC 5343EINECS 226-731-7UNII-N7KHP22KW4SCHEMBL756511

Database identifiers

CAS
5459-63-2
PubChem CID
79574
DTXSID
DTXSID30203022
ChEMBL
CHEMBL120065
UNII
N7KHP22KW4
EC Number
226-731-7
Nikkaji
J210.518G

Properties

Computed structural properties

XLogP
3.7
Topological polar surface area
103 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
7
Heavy atoms
22

Physicochemical properties

Melting point
131 · 131-134 °C
Boiling point
443.5 · 443.5±30.0 °C(Predicted)
Density
1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
FDA UNII
7 KHP22KW4 · N7KHP22KW4
Symbol(GHS)
7 · GHS07

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P305+P351+P338

Chemistry & industry

Suppliers40 total

上海康恩博医药科技有限公司17510465506 · [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]
河南赢创生物科技有限公司16650615803 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]

Related reactions

2 records
New reaction record

Linked notes

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