5-Chloro-2-thiophenecarboxylic acid
Basic information
- CAS
24065-33-6- Standard SMILES
O=C(O)c1ccc(Cl)s1- InChIKey
QZLSBOVWPHXCLT-UHFFFAOYSA-N- Molecular formula
- C5H3ClO2S
- Average molar mass
- 162.59 g/mol
- Monoisotopic mass
- 161.9542282
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
- Formal charge
- 0
- Complexity
- 128
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)
- form
- Powder
- color
- Cream-yellow
- BRN
- 118361 · 118361
- InChI
- InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
- InChIKey
- QZLSBOVWPHXCLT-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)SC(Cl)=CC=1
- CAS DataBase Reference
- 24065 · 24065-33-6(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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 InformationREACH registered substance: 5-CHLOROTHIOPHENE-2-CARBOXYLIC ACID (EC: 480-060-6)
Hazard Classes and Categories
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
- 2934999090
- risk_code
- 36-43-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
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
Upstream raw materials
Downstream products
Related reactions
210 records
Compound notes
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