5-Chloro-2-thiophenecarboxylic acid

HCID 95048CAS 24065-33-6
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)c1ccc(Cl)s1
InChIKey
QZLSBOVWPHXCLT-UHFFFAOYSA-N
Molecular formula
C5H3ClO2S
Average molar mass
162.59 g/mol
Monoisotopic mass
161.95422802

Names & identifiers

Preferred name
5-Chloro-2-thiophenecarboxylic acid
IUPAC
5-chlorothiophene-2-carboxylic acid
English name
5-Chlorothiophene-2-carboxylic acid
Molecular formula
C5H3ClO2S
Molecular weight
162.59

Names & synonyms

5-Chlorothiophene-2-carboxylic acid24065-33-65-Chloro-2-thiophenecarboxylic acid2-Thiophenecarboxylic acid, 5-chloro-XV5SRC3PJ3RIVAROXABAN CTCA IMPURITYNSC-14776DTXSID101788005-CHLOROTHIOPHEN-2-CARBOXYLIC ACIDRIVAROXABAN IMPURITY F [EP IMPURITY]RIVAROXABAN IMPURITY F (EP IMPURITY)RefChem:102336
Show more names
5-Chlorothiophene-2-carboxylicRivaroxaban EP Impurity F5-chloro-2-thiophenecarboxylicaciNSC 14776AKOS B000092Rivaroxaban F
DTXCID301012915-CHLORO-THIOPHENE-2-CARBOXILIC ACID480-060-6607-311-6QZLSBOVWPHXCLT-UHFFFAOYSA-NMFCD000414265-Chlorothiophene-2-carboxylicacid5-Chloro thiophene-2-carboxylic acid

Database identifiers

CAS
24065-33-6
PubChem CID
95048
DTXSID
DTXSID10178800
ChEMBL
CHEMBL4280438
UNII
XV5SRC3PJ3
EC Number
480-060-6、607-311-6
Nikkaji
J48.863A

Properties

Computed structural properties

XLogP
2.4
Topological polar surface area
65.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
9

Experimental & physicochemical properties

DrugsPharmaceuticals -> Metabolite of Rivaroxaban

Physicochemical properties

Melting point
154 · 154-158 °C(lit.)
Boiling point
287 · 287.0±20.0 °C(Predicted)
Density
1.466 · 1.466 (estimate)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
solubility
DMSO (Slightly), Methanol (Slightly)
pka
3.32 · 3.32±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (20.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 106 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Regulatory InformationStatus: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8824
Hazard Classes and Categories · 2 items

Acute Tox. 4 (50%)

Skin Irrit. 2 (20.8%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk
3
rtecs
XM8400000
hs_code
29349990
risk_code
36-43-36/37/38
Signal word
Warning

Chemistry & industry

Applications · 3 items

Description5-Chlorothiophene-2-carboxylic acid is a biochemical reagent that can be used as a biological material or organic compound for life science-related research. It is also used as a ligand to synthesise the New Mono and Binuclear Ruthenium(II) Complexes[1].

UsesA metabolite of Rivaroxaban (R538000).

Uses5-Chlorothiophene-2-carboxylic acid can be used in the synthesis of the following:rivaroxaban, an oxazolidinone derivative used in the treatment of thromboembolic disorders5-chloro-4-nitrothiophene-2-carboxylic acid, which can be used in the synthesis of thieno[2,3-b][1,4]thiapezine-5-ones

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]
合肥瑞洛新材料科技有限公司19567218739 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]

Related reactions

210 records
New reaction record

Linked notes

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