CAS 55796-76-4 4'-Bromophenacyl thiocyanate (HCID 244968)

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Basic information

CAS: 55796-76-4
Standard SMILES: N#CSCC(=O)c1ccc(Br)cc1
InChIKey: PIXLLQKMZXDTOU-UHFFFAOYSA-N
Molecular formula: C9H6BrNOS
Average molar mass: 256.12 g/mol
Monoisotopic mass: 254.93535

Names & identifiers

Preferred name: 4'-Bromophenacyl thiocyanate
IUPAC: [2-(4-bromophenyl)-2-oxoethyl] thiocyanate
English name: p-Bromophenacyl-8 p-bromophenacyl bromide/crown
Molecular formula: C9H6BrNOS
Molecular weight: 256.12

Names & synonyms

4'-Bromophenacyl thiocyanate55796-76-4RefChem:506017654-881-765679-14-32-(4-Bromophenyl)-2-oxoethyl thiocyanate4-Bromophenacyl thiocyanate1-(4-Bromophenyl)-2-thiocyanatoethanone[2-(4-bromophenyl)-2-oxoethyl] thiocyanate1-(4-bromophenyl)-2-thiocyanatoethan-1-oneNCIOpen2_002545P-BROMOPHENACYL-8 P-BROMOPHENACYL BROMIDE/CROWN

Show more names

P-BROMOPHENACYL-8 REAGENTP-BROMOPHENACYL-8(TM) REAGENT4-BROMOPHENACYL THIOCYANATE, 95+%1-(4-broMophenyl)-2-(cyanosulfanyl)ethan-1-onethiocyanic acid [2-(4-bromophenyl)-2-keto-ethyl] ester

SCHEMBL3160988DTXSID60288524HMS1662C22MFCD00019770Thiocyanic acid, 2-(4-bromophenyl)-2-oxoethyl esterHA-07202-(4-Bromophenyl)-2-oxoethyl thiocyanate #[2-(4-bromophenyl)-2-oxoethyl]thiocarbonitrile

Database identifiers

CAS: 55796-76-4、65679-14-3
PubChem CID: 244968
DTXSID: DTXSID60288524
EC Number: 654-881-7
Nikkaji: J2.142.988K

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 66.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 148 · 148-149
storage temp.: 2 · 2-8°C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280-P271
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 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.