5-Isoquinolinesulfonyl chloride

HCID 3371655CAS 84468-15-5

Substructure search Find similar structures

Basic information

Standard SMILES: O=S(=O)(Cl)c1cccc2cnccc12
InChIKey: WHIDHHUCCTYJKA-UHFFFAOYSA-N
Molecular formula: C9H6ClNO2S
Average molar mass: 227.67 g/mol
Monoisotopic mass: 226.98077711

Names & identifiers

Preferred name: 5-Isoquinolinesulfonyl chloride
IUPAC: isoquinoline-5-sulfonyl chloride
English name: Isoquinoline-5-sulfonyl chloride
Molecular formula: C9H6ClNO2S
Molecular weight: 227.67

Names & synonyms

84468-15-55-Isoquinolinesulfonyl chlorideRefChem:1073030Isoquinoline-5-sulfonyl ChlorideMFCD00270016Isoquinoline-5-sulfonylchlorideSCHEMBL115053ISOQUINOLINE IMPURITY 65-isoquinoline sulfonyl chlorideDTXSID40391888isoquinoline -5-sulfonyl chlorideAC-12971

Show more names

isoquinolin-5-ylsulphonyl chlorideIsoquinoline-5-sulfonylchlorideHCl5-Isoquinolinesulfonylchloride(9CI)Isoquinoline-5-sulfonyl chloride - [K9349]ISOQUINOLINE-5-SULFONYL CHLORIDE, HYDROCHLORIDEISOQUINOLINE-5-SULFONYL CHLORIDE ISO 9001：2015 REACHIsoquinoline-5-sulfonyl chloride reference substance

AMY16309FT-06024465-isoquino-linesulfonyl chlorideSCHEMBL29546384AKOS009386147DS-17639SY034694DB-007592

Database identifiers

CAS: 84468-15-5
PubChem CID: 3371655
DTXSID: DTXSID40391888
Nikkaji: J1.640.173K

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 55.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 298

Physicochemical properties

Melting point: 173 · 173-183°C
Boiling point: 371.2 · 371.2±17.0 °C(Predicted)
Density: 1.483 · 1.483
Flash point: 178.3 ℃ · 178.3℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: DMSO (Sparingly, Heated)
form: Solid
pka: 3.09 · 3.09±0.13(Predicted)
color: White to Off-White
Stability: Moisture Sensitive
CAS DataBase Reference: 84468 · 84468-15-5(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36/37
HS Code: 29334900 · 29334900

Safety & regulation

Safety data

hs_code: 29334900
risk_code: 22-36/37/38
Signal word: Danger
Symbol(GHS): GHS05
safety_code: 26-36/37
Hazard statements: H314
Precautionary statements: P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310