CAS 42518-98-9 5-Chlorothiophene-2-carbonyl Chloride (HCID 589223)

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Basic information

CAS: 42518-98-9
Standard SMILES: O=C(Cl)c1ccc(Cl)s1
InChIKey: BMPDCQVRKDNUAP-UHFFFAOYSA-N
Molecular formula: C5H2Cl2OS
Average molar mass: 181.04 g/mol
Monoisotopic mass: 179.9203412

Names & identifiers

Preferred name: 5-Chlorothiophene-2-carbonyl Chloride
IUPAC: 5-chlorothiophene-2-carbonyl chloride
English name: 5-Chlorothiophene-2-carbonyl chloride
Molecular formula: C5H2Cl2OS
Molecular weight: 181.04

Names & synonyms

5-chlorothiophene-2-carbonyl chloride42518-98-9DTXSID00343348RefChem:535026DTXCID60294428800-982-85-Chlorothiophene-2-carbonylchloride5-Chorothiophene-2-Carbonyl Chloride5-Chloro-2-thiophenecarbonyl chlorideMFCD000438865-chloro-2-thenoyl chloride2-THIOPHENECARBONYL CHLORIDE, 5-CHLORO-

Show more names

Rivaroxabansidechain2-Amino-10-picolineRivaroxaban Impurity 82orothiophene-2-carbonyLRivaroxaban Impurity 102Rivaroxaban Impurity 1035-Chlorothieno-2-formyl chloride

5-Chloro-thiophene-2-carbonyl chlorideV8Z66S2CJ35-Chloro-2-Thiophenecarbonyl Chloride (>90%)5-Chloro-2-thenoyl Chloride; 5-Chloro-2-thienoyl Chloride; 5-Chloro-2-thienylcarbonyl Chloride; 5-Chloro-2-thiophenecarbonyl Chloride;5-chlorothiophene-2-carboxylic acid chlorideUNII-V8Z66S2CJ3SCHEMBL760285-chlorothiophenecarbonyl chloride

Database identifiers

CAS: 42518-98-9
PubChem CID: 589223
DTXSID: DTXSID00343348
UNII: V8Z66S2CJ3
EC Number: 800-982-8
Nikkaji: J1.104.362C

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 45.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 128

Physicochemical properties

Melting point: 4 ℃ · 4℃
Boiling point: 122 · 122-127℃/16Torr
Density: 1.5 · 1.50
refractive index: 1.604 to · 1.6040 to 1.6080
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
color: Colourless to Pale Yellow
Water Solubility: Slightly soluble in water.
Sensitive: Moisture Sensitive
Stability: Hygroscopic
InChI: InChI=1S/C5H2Cl2OS/c6-4-2-1-3(9-4)5(7)8/h1-2H
InChIKey: BMPDCQVRKDNUAP-UHFFFAOYSA-N
SMILES: C(Cl)(C1SC(Cl)=CC=1)=O
CAS DataBase Reference: 42518 · 42518-98-9(CAS DataBase Reference)
FDA UNII: 8 Z66S2CJ3 · V8Z66S2CJ3

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H290 (33.3%): May be corrosive to metals [Warning Corrosive to Metals]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (66.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesMet. Corr. 1 (33.3%)；Skin Corr. 1 (100%)；Eye Dam. 1 (66.7%)

Safety data

ridadr: 3265
hs_code: 29339900
risk_code: 36-43
Signal word: Danger
Symbol(GHS): GHS05
safety_code: 26-36
hazard_class: 8
packing_group: Ⅲ
Hazard statements: H314-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a