CAS 299181-56-9 4-Fluoro-3-(morpholine-4-sulfonyl)benzoic acid (HCID 692716)

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Basic information

CAS: 299181-56-9
Standard SMILES: O=C(O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: PBBCMQAOJDGANI-UHFFFAOYSA-N
Molecular formula: C11H12FNO5S
Average molar mass: 289.28 g/mol
Monoisotopic mass: 289.04202182

Names & identifiers

Preferred name: 4-Fluoro-3-(morpholine-4-sulfonyl)benzoic acid
IUPAC: 4-fluoro-3-morpholin-4-ylsulfonylbenzoic acid
English name: Benzoic acid, 4-fluoro-3-(4-morpholinylsulfonyl)-
Molecular formula: C11H12FNO5S
Molecular weight: 289.28

Names & synonyms

299181-56-94-fluoro-3-(morpholine-4-sulfonyl)benzoic acidRefChem:523173997-786-94-Fluoro-3-(morpholine-4-sulfonyl)-benzoic acid4-Fluoro-3-(morpholinosulfonyl)benzoic acidMFCD011975074-fluoro-3-morpholin-4-ylsulfonylbenzoic acid4-fluoro-3-(morpholin-4-ylsulfonyl)benzoic acidSCHEMBL4717858PBBCMQAOJDGANI-UHFFFAOYSA-NSTK673691

Show more names

Benzoic acid, 4-fluoro-3-(4-morpholinylsulfonyl)-

AKOS0001147494-Fluoro-3-(morpholinosulfonyl)benzoicacid4-fluoro-3-morpholinosulfonyl-benzoic acidST4033419CS-0218231EN300-004204-fluoro-3-(4-morpholinylsulfonyl)benzoic acidG23803

Database identifiers

CAS: 299181-56-9
PubChem CID: 692716
EC Number: 997-786-9

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 92.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 429

Physicochemical properties

Boiling point: 502.8 · 502.8±60.0 °C(Predicted)
Density: 1.502 · 1.502±0.06 g/cm3(Predicted)
pka: 3.75 · 3.75±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.