CAS 627-31-6 1,3-Diiodopropane (HCID 12314)

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Basic information

CAS: 627-31-6
Standard SMILES: ICCCI
InChIKey: AAAXMNYUNVCMCJ-UHFFFAOYSA-N
Molecular formula: C3H6I2
Average molar mass: 295.89 g/mol
Monoisotopic mass: 295.85589619

Names & identifiers

Preferred name: 1,3-Diiodopropane
IUPAC: 1,3-diiodopropane
English name: 1,3-Diiodopropane
Molecular formula: C3H6I2
Molecular weight: 295.89

Names & synonyms

1,3-DiiodopropanePROPANE, 1,3-DIIODO-K9QFA94XGYNSC-35647DTXSID7060837Propane, 1,3diiodoRefChem:72687DTXCID3043495210-993-4AAAXMNYUNVCMCJ-UHFFFAOYSA-NInChI=1/C3H6I2/c4-2-1-3-5/h1-3H627-31-6

Show more names

1,3-Diiodopro1,3-Dijodpropan1,3-DIIODOPROPANα,ω-DiiodopropaneTrimethylendijodid1,3-Diiode-propanePropane,1,3-diiodo-TRIMETHYLENE IODIDE

Trimethylene diiodideMFCD00001097NSC 35647EINECS 210-993-4BRN 1731117AI3-52340UNII-K9QFA94XGY4-01-00-00228 (Beilstein Handbook Reference)

Database identifiers

CAS: 627-31-6
PubChem CID: 12314
DTXSID: DTXSID7060837
UNII: K9QFA94XGY
EC Number: 210-993-4
Nikkaji: J6.866G

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 5
Formal charge: 0
Complexity: 12.4

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated

SpringerMaterials PropertiesSchoenflies notation

LogP3.02

Vapor Pressure0.26 [mmHg]

Physical DescriptionColorless to light orange liquid; Not miscible or difficult to mix in water; [MSDSonline]

Physicochemical properties

Melting point: -20 °C · -20°C
Boiling point: 111 · 111-113 °C/31 mmHg (lit.)
Density: 2.576 g/mL · 2.576 g/mL at 25 °C (lit.)
vapor pressure: 3.42 hPa · 3.42hPa at 20℃
refractive index: 20 · n20/D 1.642(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (94.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 29-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31817

Hazards SummaryA skin, eye, and respiratory tract irritant; [MSDSonline]

Hazard Classes and CategoriesSkin Irrit. 2 (94.3%)

Safety data

F: 8
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: TY1080000
ridadr: 2810
hs_code: 29033080
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,C
hazard_note: Irritant
safety_code: 26-36
hazard_class

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPropane, 1,3-diiodo-: ACTIVE

Applications

Uses1,3-Diiodopropane is used as a reagent for organic synthesis. 1, 3-Diiodopropane is a important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field.

General DescriptionThe adsorption of 1,3-diiodopropane on a molybdenum-aluminum alloy thin film formed on dehydroxylated alumina has been studied.

Preparation methods

Preparation1,3-Diiodopropane can be obtained by reacting 1,3-dibromopropane and sodium iodide in acetone at 50 °C; or by reacting 1,3-dichloropropane and sodium iodide in DMF at 140 °C under the catalysis of tetrabutylammonium iodide.