2-Chloro-5-(fluorosulpho)benzoic acid

HCID 88873CAS 21346-66-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1cc(S(=O)(=O)F)ccc1Cl
InChIKey: HXVUCIYXBTYQLK-UHFFFAOYSA-N
Molecular formula: C7H4ClFO4S
Average molar mass: 238.62 g/mol
Monoisotopic mass: 237.9502856

Names & identifiers

Preferred name: 2-Chloro-5-(fluorosulpho)benzoic acid
IUPAC: 2-chloro-5-fluorosulfonylbenzoic acid
English name: 2-Chloro-5-(fluorosulfonyl)benzoic acid
Molecular formula: C7H4ClFO4S
Molecular weight: 238.62

Names & synonyms

2-Chloro-5-(fluorosulfonyl)benzoic acid21346-66-72-Chloro-5-(fluorosulpho)benzoic acidDTXSID90175615EINECS 244-338-9RefChem:469216DTXCID8098106244-338-92-chloro-5-fluorosulfonylbenzoic acidMFCD000074182-Chloro-5-fluorosulfonyl-benzoic acidBenzoic acid, 2-chloro-5-(fluorosulfonyl)-

Show more names

TIMTEC-BB SBB0007772-CHLORO-5-(FLUOROSULFONIC)BENZOIC ACID2-CHLORO-5-(FLUOROSULFONYL)-BENZOIC ACID 99+%2-chloro-5-(fluorosulfonyl)benzenemacetic acid

BC9AEF86JWSCHEMBL394260SBB000777AKOS0273832202-Chloro-5-(fluorosulfonyl)benzoicacidVS-0013NCGC00664816-01SY133312

Database identifiers

CAS: 21346-66-7
PubChem CID: 88873
DTXSID: DTXSID90175615
UNII: BC9AEF86JW
EC Number: 244-338-9
Nikkaji: J124.159A

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 79.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 323

Physicochemical properties

Melting point: 148 · 148-150 °C(lit.)
Boiling point: 370 · 370.0±32.0 °C(Predicted)
Density: 1.5768 · 1.5768 (estimate)
pka: 2.05 · 2.05±0.25(Predicted)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-27-28-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29163900 · 29163900
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (97.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 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 CategoriesSkin Corr. 1B (100%)；Eye Dam. 1 (97.4%)

Safety data

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29163900
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-27-28-36/37/39-45
hazard_class: 8
packing_group: III
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501