CAS 4119-41-9 Benzene, (3-iodopropyl)- (HCID 138121)

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Basic information

CAS: 4119-41-9
Standard SMILES: ICCCc1ccccc1
InChIKey: RGCKJSPKMTWLLX-UHFFFAOYSA-N
Molecular formula: C9H11I
Average molar mass: 246.09 g/mol
Monoisotopic mass: 245.99054835

Names & identifiers

Preferred name: Benzene, (3-iodopropyl)-
IUPAC: 3-iodopropylbenzene
English name: 1-IODO-3-PHENYLPROPANE
Molecular formula: C9H11I
Molecular weight: 246.09

Names & synonyms

4119-41-9(3-Iodopropyl)benzeneBenzene, (3-iodopropyl)-DTXSID00194110RefChem:562121DTXCID10116601891-075-61-Iodo-3-phenylpropane3-Iodopropylbenzene3-Phenylpropyl iodideMFCD00019036l-Iodo-3-phenylpropane

Show more names

Hydrocinnamyl iodide(1-iodopropyl)benzene4-n-Propyliodobenzene1-Phenyl-3-iodopropaneFluoxetine Impurity 283-Iodo-1-phenylpropaneFluoxetine impurity FXT-2b

1-iodo-3-phenyl-propaneSCHEMBL384760AKOS005254401AB87298AS-76610SY249461CS-01877483-phenyl-1-iodopropane

Database identifiers

CAS: 4119-41-9
PubChem CID: 138121
DTXSID: DTXSID00194110
EC Number: 891-075-6
Nikkaji: J140.318D

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 74.8

Experimental & physicochemical properties

LogP3.9

Physicochemical properties

Melting point: 54 · 54-56 °C(Solv: ethyl acetate (141-78-6); ethyl ether (60-29-7))
Boiling point: 137 · 137-140 °C(Press: 20 Torr)
Density: 1.53 g/mL · 1.530 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5820(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C, protect from light
solubility: Chloroform (Soluble), Methanol (Very Slightly)
form: Oil
color: Pale Brown
Sensitive: Light Sensitive
InChI: 1S/C9H11I/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey: RGCKJSPKMTWLLX-UHFFFAOYSA-N
SMILES: ICCCc1ccccc1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H227
Precautionary statements: P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235