CAS 321309-28-8 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid (HCID 2779901)

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Basic information

CAS: 321309-28-8
Standard SMILES: O=C(O)c1cc(F)cc2c1OCOC2
InChIKey: HWBALMSPYAUMMB-UHFFFAOYSA-N
Molecular formula: C9H7FO4
Average molar mass: 198.15 g/mol
Monoisotopic mass: 198.03283686

Names & identifiers

Preferred name: 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid
IUPAC: 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid
English name: 6-Fluoro-4H-1,3-benzodioxine-8-carboxylic acid
Molecular formula: C9H7FO4
Molecular weight: 198.15

Names & synonyms

321309-28-86-fluoro-4H-1,3-benzodioxine-8-carboxylic acidDTXSID50381593RefChem:543210DTXCID20332618639-390-86-Fluoro-4H-benzo[1,3]dioxine-8-carboxylic acid6-Fluoro-4H-benzo[d][1,3]dioxine-8-carboxylic acidMFCD026819816-fluoro-2,4-dihydro-1,3-benzodioxine-8-carboxylic acidSDCCGMLS-0065923.P001SCHEMBL643308

Show more names

RARECHEM AL BE 13118-Carboxy-6-fluoro-4H-1,3-benzodioxine6-FLUORO-1,3-BENZODIOXENE-8-CARBOXYLIC ACID6-fluoro-4H-1,3-benzodioxin-8-carboxylic acid4H-1,3-Benzodioxin-8-carboxylic acid, 6-fluoro-

SCHEMBL31258843HWBALMSPYAUMMB-UHFFFAOYSA-NSBB092264AKOS006229969AS-5209CS-0314919F0474406-Fluoro-2H,4H-1,3-benzodioxine-8-carboxylic acid

Database identifiers

CAS: 321309-28-8
PubChem CID: 2779901
DTXSID: DTXSID50381593

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 233

Physicochemical properties

Melting point: 180 °C · 180 °C
Boiling point: 180 · 180-182
Density: 1.466 · 1.466±0.06 g/cm3(Predicted)
pka: 3.33 · 3.33±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39
HazardClass: IRRITANT
HS Code: 2932990090 · 2932990090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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.