alpha-Iodo-p-nitrotoluene

HCID 76598

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Basic information

CAS: 3145-86-6
Standard SMILES: O=[N+]([O-])c1ccc(CI)cc1
InChIKey: INKNHBKFSPIMKS-UHFFFAOYSA-N
Molecular formula: C7H6INO2
Average molar mass: 263.03 g/mol
Monoisotopic mass: 262.94432643

Names & identifiers

Preferred name: alpha-Iodo-p-nitrotoluene
IUPAC: 1-(iodomethyl)-4-nitrobenzene
English name: p-Nitrobenzyl iodide
Molecular formula: C7H6INO2
Molecular weight: 263.03

Names & synonyms

1-(Iodomethyl)-4-nitrobenzene3145-86-6alpha-Iodo-p-nitrotolueneEINECS 221-557-8AI3-50469DTXSID60185367NSC 401699RefChem:555759DTXCID70107858221-557-8p-Nitrobenzyl iodideBenzene, 1-(iodomethyl)-4-nitro-

Show more names

α-iodo-p-nitrotoluene4-NitrobenzylIodide,>99%ALPHA-IODO-4-NITROTOLUENE1-Iodomethyl-4-nitrobenzene4-(Iodomethyl)-1-nitrobenzene1-Nitro-4-(iodomethyl)benzene

MFCD00024777p-NitrobenzyliodideNSC-4016994-NITROBENZYL IODIDENSC401699p-Nitro-alpha-iodotoluene4JE4JVX59U1-Iodomethyl-4-nitro-benzene

Database identifiers

CAS: 3145-86-6
PubChem CID: 76598
DTXSID: DTXSID60185367
UNII: 4JE4JVX59U
EC Number: 221-557-8
Nikkaji: J217.297F

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 138

Physicochemical properties

Melting point: 124 °C · 124 °C
Boiling point: 327.5 · 327.5±25.0 °C(Predicted)
Density: 1.928 · 1.928±0.06 g/cm3(Predicted)
form: crystalline powder
color: Pale cream
FDA UNII: 4 JE4JVX59U · 4JE4JVX59U
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319-H317
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
HS Code: 2904990090 · 2904990090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2904990090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H319-H317
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501