Methyl 3-(methylthio)benzoate

HCID 6432769CAS 90721-40-7
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)c1cccc(SC)c1
InChIKey
BARUUYSVNQNBAI-UHFFFAOYSA-N
Molecular formula
C9H10O2S
Average molar mass
182.24 g/mol
Monoisotopic mass
182.04015056

Names & identifiers

Preferred name
Methyl 3-(methylthio)benzoate
IUPAC
methyl 3-methylsulfanylbenzoate
English name
Benzoic acid, 3-(methylthio)-, methyl ester
Molecular formula
C9H10O2S
Molecular weight
182.24

Names & synonyms

methyl 3-(methylthio)benzoate90721-40-7DTXSID50424111RefChem:354769DTXCID90374949methyl 3-methylsulfanylbenzoate3-methylsulfanyl-benzoic acid methyl estermethyl 3-methylthiobenzoateC9H10O2S3-CH3S-C6H4-COOCH3Benzoic acid, 3-(methylthio)-, methyl estermethyl 3-(methylsulfanyl)benzoate
Show more names
3-Methylsulfanylbenzoic acid methyl ester; Methyl m-(methoxycarbonyl)phenyl sulfide; Methyl m-(methylthio)benzoatestarbld0031788SCHEMBL710226SCHEMBL7260462SCHEMBL10432232SCHEMBL21268296SCHEMBL29899639MFCD15204092

Database identifiers

CAS
90721-40-7
PubChem CID
6432769
DTXSID
DTXSID50424111
Nikkaji
J380.968D

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
51.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
12

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Boiling point
274.8 · 274.8±23.0 °C(Predicted)
Density
1.16 · 1.16±0.1 g/cm3(Predicted)
solubility
soluble in DCM, EtOAc, MeOH
form
Oil
color
Colorless
HS Code
2934999090 · 2934999090

Safety & regulation

Safety data

hs_code
2934999090

Chemistry & industry

Upstream & downstream products

Downstream products

Suppliers7 total

上海鑫圭生物科技有限公司15121041756 · [email protected]
阳谷荣科商贸有限公司15863541132 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
菏泽星达医药科技有限公司13583079096 · [email protected]
苏州诺行贸易有限公司0512-65816829 18662214788 · [email protected]

Related reactions

7 records
New reaction record

Linked notes

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