(Phenylthio)acetic acid

HCID 59541CAS 103-04-8
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)CSc1ccccc1
InChIKey
MOTOSAGBNXXRRE-UHFFFAOYSA-N
Molecular formula
C8H8O2S
Average molar mass
168.21 g/mol
Monoisotopic mass
168.0245005

Overview

structure

Names & identifiers

Preferred name
(Phenylthio)acetic acid
IUPAC
2-phenylsulfanylacetic acid
English name
(PHENYLTHIO)ACETIC ACID
Molecular formula
C8H8O2S
Molecular weight
168.21

Names & synonyms

(Phenylthio)acetic acid103-04-8Thiophenoxyacetic acidPhenylthioglycolic acidPhenylmercaptoacetic acidCarboxymethyl phenyl sulfidePhenyl thioacetic acidM12342PPGSNSC-9582DTXSID4074431RefChem:70203DTXCID3032753
Show more names
2-phenylethanethioic O-acid(phenylthio)aceticRARECHEM AL BO 0363α-Carboxythioanisole(PHENYLTHIO)ACETIC APhenylthio)acetic ac(Phenylthio)acetiAcidPhenylthioglycolicacid
203-073-92-(Phenylthio)acetic acid2-phenylsulfanylacetic acid2-(Phenylsulfanyl)Acetic Acid(Phenylsulfanyl)acetic acidAcetic acid, (phenylthio)-MFCD00004355S-Phenylthioglycolic acid

Database identifiers

CAS
103-04-8
PubChem CID
59541
DTXSID
DTXSID4074431
ChEMBL
CHEMBL459548
UNII
M12342PPGS
EC Number
203-073-9
Nikkaji
J25.204B

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
62.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
11

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Organic Acids
CosmeticsAntioxidant
SpringerMaterials PropertiesChemical shift
LogP1.88
Vapor Pressure0.000278 [mmHg]
Physical DescriptionBeige powder with a stench; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point
60 · 60-63 °C (lit.)
Boiling point
314.4 · 314.4±25.0 °C(Predicted)
Density
1.27 · 1.27±0.1 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
solubility
almost transparency in Methanol
form
powder to crystal

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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See Thioglycolic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
ridadr
UN 3335
hs_code
29309090
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

Use ClassificationCosmetics -> Antioxidant

Applications

Uses(Phenylthio)acetic acid is a reactant in the preparation of benzoxazoles, benzimidazoles, and benzothiazoles, which exhibit antimicrobial activity.

Preparation methods

Preparation(Phenylthio)acetic acid is prepared by the substitution reaction of sodium chloroacetate with sodium benzenethiolate, or by the treatment of bromoacetic acid with thallium(I) benzenethiolate.[1]

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]

Related reactions

39 records
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Linked notes

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