CAS 326-66-9 N-(4-bromo-2-fluorophenyl)acetamide (HCID 67593)

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Basic information

CAS: 326-66-9
Standard SMILES: CC(=O)Nc1ccc(Br)cc1F
InChIKey: BCYGKMDWQBWUSC-UHFFFAOYSA-N
Molecular formula: C8H7BrFNO
Average molar mass: 232.05 g/mol
Monoisotopic mass: 230.96950416

Names & identifiers

Preferred name: N-(4-bromo-2-fluorophenyl)acetamide
IUPAC: N-(4-bromo-2-fluorophenyl)acetamide
English name: 4'-Bromo-2'-fluoroacetanilide
Molecular formula: C8H7BrFNO
Molecular weight: 232.05

Names & synonyms

N-(4-Bromo-2-fluorophenyl)acetamide326-66-94'-Bromo-2'-fluoroacetanilideAcetamide, N-(4-bromo-2-fluorophenyl)-W3HCD2QTE4EINECS 206-314-6DTXSID601862932'-FLUORO-4'-BROMOACETANILIDERefChem:827194DTXCID70108784206-314-64-Bromo-2-fluoroacetanilide

Show more names

TIMTEC-BB SBB0099114'-Bromo-2'-fluoroac4-Bromo-2-Fluoroacetaniline2-Fluoro-4-bromoacetanilide4-Bromo-2-fluorophenylacetamide4'-Bromo-2'-fluoroacetanilide98%4'-Bromo-2'-fluoroacetanilide 98%4'-Bromo-2'-fluoroacetanilide >

MFCD00042588Flurbiprofen Impurity 17UNII-W3HCD2QTE4SCHEMBL3472841N-(4-bromo-2-fluoro-phenyl)acetamideN-Acetyl-2-fluoro-4-bromoaSCHEMBL29809375N-Acetyl-2-fluoro-4-bromoaniline

Database identifiers

CAS: 326-66-9
PubChem CID: 67593
DTXSID: DTXSID60186293
UNII: W3HCD2QTE4
EC Number: 206-314-6
Nikkaji: J193.745F

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 176

Physicochemical properties

Melting point: 148 · 148-151 °C
Boiling point: 332.9 · 332.9±32.0 °C(Predicted)
Density: 1.5813 · 1.5813 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 13.16 · 13.16±0.70(Predicted)
color: White to Light gray to Light yellow
BRN: 3250459 · 3250459
InChI: InChI=1S/C8H7BrFNO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)
InChIKey: BCYGKMDWQBWUSC-UHFFFAOYSA-N
SMILES: C(NC1=CC=C(Br)C=C1F)(=O)C
CAS DataBase Reference: 326 · 326-66-9(CAS DataBase Reference)
FDA UNII: 3 HCD2QTE4 · W3HCD2QTE4
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (83.3%)

Safety data

ridadr: 2811
hs_code: 29242998
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 45-28A
hazard_class: 6.1(b)
packing_group: III
Hazard statements: H302-H315-H319-H301-H335
Precautionary statements: P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P261-P280a-P301+P310a-P305+P351+P338-P405-P501a