3'-Iodoacetanilide

HCID 87971CAS 19230-45-6

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)Nc1cccc(I)c1
InChIKey: AMUUVYMMGLMBIW-UHFFFAOYSA-N
Molecular formula: C8H8INO
Average molar mass: 261.06 g/mol
Monoisotopic mass: 260.96506188

Names & identifiers

Preferred name: 3'-Iodoacetanilide
IUPAC: N-(3-iodophenyl)acetamide
English name: 3'-iodoacetanilide
Molecular formula: C8H8INO
Molecular weight: 261.06

Names & synonyms

n-(3-iodophenyl)acetamide3'-IodoacetanilideN-Acetyl-3-iodoanilineA872BMD83CEINECS 242-897-33-ACETAMIDOPHENYL IODIDEDTXSID20172819RefChem:90442DTXCID2095310242-897-3AMUUVYMMGLMBIW-UHFFFAOYSA-N19230-45-6

Show more names

1-Iodo-3-(acetylamino)benzene

Acetamide, N-(3-iodophenyl)-N-acetyl-3-iodo-aniline3//'-Iodoacetanilide3-acetamido-1-iodobenzeneUNII-A872BMD83CSCHEMBL1569990SCHEMBL3709896SCHEMBL8701998

Database identifiers

CAS: 19230-45-6
PubChem CID: 87971
DTXSID: DTXSID20172819
UNII: A872BMD83C
EC Number: 242-897-3
Nikkaji: J242.745A

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 149

Experimental & physicochemical properties

LogP2.64

Physicochemical properties

Melting point: 119 · 119-120 °C
Boiling point: 376.2 · 376.2±25.0 °C(Predicted)
Density: 1.805 · 1.805±0.06 g/cm3(Predicted)
pka: 14.56 · 14.56±0.70(Predicted)
form: solid
InChI: 1S/C8H8INO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)
InChIKey: AMUUVYMMGLMBIW-UHFFFAOYSA-N
SMILES: O=C(C)NC1=CC(I)=CC=C1
FDA UNII: 872 BMD83C · A872BMD83C
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.