(o-Carboxyphenylthio)acetic acid

HCID 8660CAS 135-13-7
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)CSc1ccccc1C(=O)O
InChIKey
GMBZSYUPMWCDGK-UHFFFAOYSA-N
Molecular formula
C9H8O4S
Average molar mass
212.22 g/mol
Monoisotopic mass
212.01432974

Names & identifiers

Preferred name
(o-Carboxyphenylthio)acetic acid
IUPAC
2-(carboxymethylsulfanyl)benzoic acid
English name
2-(Carboxymethylthio)benzoic acid
Molecular formula
C9H8O4S
Molecular weight
212.22

Names & synonyms

135-13-72-[(carboxymethyl)thio]benzoic acid2-((Carboxymethyl)thio)benzoic acid2-[(carboxymethyl)sulfanyl]benzoic acid(o-Carboxyphenylthio)acetic acid2-Carboxyphenylthioglycolic acidAcetic acid,(2-carboxyphenyl)thio-o-((Carboxymethyl)thio)benzoic acidEINECS 205-178-5BENZOIC ACID, (2-CARBOXYMETHYLTHIO)-o-Carboxyphenylthioglycollic acidNSC 379
Show more names
(2-carboxymethylthio)-benzoicaci2-(Carboxymethylthio)benzoic acidO-(CARBOXYMETHYLTHIO)BENZOIC ACIDS-O-CARBOXYPHENYLTHIOGLYCOLIC ACID(o-carboxyphenylmercapto)aceticacidBenzoicacid,2-[(carboxymethyl)thio]2-(carboxymethylmercapto)benzoic acid2-(carboxymethylsulfanyl)benzoic acid2-[(CARBOXYMETHYL)SULFANYL]BENZENECARBOXYLIC ACID
(2-Carboxymethylthio)benzoic acidNSC-5347(o-Carboxyphenylmercapto)acetic acidP2T1UOX9U3BRN 2109941Benzoic acid, o-((carboxymethyl)thio)-Benzoic acid, (2-(carboxymethyl)thio)-NSC-379

Database identifiers

CAS
135-13-7
PubChem CID
8660
DTXSID
DTXSID90159192
ChEMBL
CHEMBL1409646
UNII
P2T1UOX9U3
EC Number
205-178-5
Nikkaji
J54.524D

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
99.9 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
4
Heavy atoms
14

Physicochemical properties

Melting point
208 °C · 208 °C
Boiling point
423 · 423.0±30.0 °C(Predicted)
Density
1.49 · 1.49±0.1 g/cm3(Predicted)
pka
3.4 · 3.40±0.10(Predicted)
Sensitive
Air Sensitive & Hygroscopic
CAS DataBase Reference
135 · 135-13-7(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Safety data

rtecs
DG4975500
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
T
safety_code
22-24/25
hazard_class
IRRITANT

Chemistry & industry

Upstream & downstream products

Suppliers21 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
上海耐士化工科技有限公司400-188-0725 +86 21 34310725 13611771617
上海裕兰生物科技有限公司021-57171705 13817537615 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]

Related reactions

2 records
New reaction record

Linked notes

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