CAS 649736-31-2 1-(2-Fluoro-3-hydroxy-6-nitrophenyl)propan-2-one (HCID 22337995)

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Basic information

CAS: 649736-31-2
Standard SMILES: CC(=O)Cc1c([N+](=O)[O-])ccc(O)c1F
InChIKey: IPRZVDNMKMONNN-UHFFFAOYSA-N
Molecular formula: C9H8FNO4
Average molar mass: 213.16 g/mol
Monoisotopic mass: 213.04373596

Names & identifiers

Preferred name: 1-(2-Fluoro-3-hydroxy-6-nitrophenyl)propan-2-one
IUPAC: 1-(2-fluoro-3-hydroxy-6-nitrophenyl)propan-2-one
English name: 1-(2-fluoro-3-hydroxy-6-nitrophenyl)propan-2-one
Molecular formula: C9H8FNO4
Molecular weight: 213.16

Names & synonyms

1-(2-fluoro-3-hydroxy-6-nitrophenyl)propan-2-one649736-31-2DTXSID406249611-(2-Fluoro-3-hydroxy-6-nitrophenyl)-2-propanoneRefChem:421987DTXCID10575714613-732-6MFCD11869874SCHEMBL1226349SCHEMBL28902067SCHEMBL30365116IPRZVDNMKMONNN-UHFFFAOYSA-N

Show more names

CEDI-005FMX15115-A41-(2-Fluoro-3-hydroxy-6-nitrophenyl)2-Fluoro-3-hydroxy-6-nitrophenylacetone2-Propanone, 1-(2-fluoro-3-hydroxy-6-nitrophenyl)-

AKOS015841081AC-25070DS-15378DB-025467CS-0060859F2108301-(2-fluoro-3-hydroxy-6-nitro-phenyl)propan-2-one1-(2-fluoro-3-hydroxy-6-nitrophenyl)-propan-2-one

Database identifiers

CAS: 649736-31-2
PubChem CID: 22337995
DTXSID: DTXSID40624961
EC Number: 613-732-6

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 265

Physicochemical properties

Boiling point: 353 · 353.0±42.0 °C(Predicted)
Density: 1.417 · 1.417±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 5.58 · 5.58±0.24(Predicted)
form: Solid
InChI: InChI=1S/C9H8FNO4/c1-5(12)4-6-7(11(14)15)2-3-8(13)9(6)10/h2-3,13H,4H2,1H3
InChIKey: IPRZVDNMKMONNN-UHFFFAOYSA-N
SMILES: C(C1=C([N+]([O-])=O)C=CC(O)=C1F)C(=O)C
CAS DataBase Reference: 649736 · 649736-31-2
Symbol(GHS): 7 · GHS07
Signal word: Danger
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HS Code: 2914790090 · 2914790090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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)

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