Basic information
- Standard SMILES
CC(C)CI- InChIKey
BTUGGGLMQBJCBN-UHFFFAOYSA-N- Molecular formula
- C4H9I
- Average molar mass
- 184.02 g/mol
- Monoisotopic mass
- 183.97489829
Overview
Iodomethylpropane appears as a colorless liquid mixture of isomers that discolors in air. Denser than water. Vapors are heavier than air. May be mildly toxic by inhalation. Used as a solvent and to make pharmaceuticals.
Names & identifiers
- Preferred name
- Isobutyl iodide
- IUPAC
- 1-iodo-2-methylpropane
- English name
- Isobutyl iodide
- Molecular formula
- C4H9I
- Molecular weight
- 184.02
Names & synonyms
Isobutyl iodide1-IODO-2-METHYLPROPANE513-38-2Propane, 1-iodo-2-methyl-IsobutyljodidPrimary isobutyl iodideIsobutyljodid [Czech]1-Jod-2-methylpropan1-Jod-2-methylpropan [Czech]NSC 8421EINECS 208-160-5BRN 1730927
Show more names
Isobutyl iodineISO-BUTANEIODIDEIodide isobutane1-Iodo-iso-butaneiodomethylpropanes1-IODOMETHYLPROPANE
UNII-82IJ6B9708iso-C4H9INSC-842182IJ6B9708ISOBUTYL IODIDE [MI]DTXSID90601544-01-00-00299 (Beilstein Handbook Reference)iodomethylpropane
Database identifiers
- CAS
513-38-2- PubChem CID
- 10556
- DTXSID
DTXSID9060154- UNII
- 82IJ6B9708
- EC Number
- 208-160-5
- Nikkaji
- J2.620D
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 17.6
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physical DescriptionIodomethylpropane appears as a colorless liquid mixture of isomers that discolors in air. Denser than water. Vapors are heavier than air. May be mildly toxic by inhalation. Used as a solvent and to make pharmaceuticals.
Physicochemical properties
- Melting point
- -93 °C · -93 °C
- Boiling point
- 120 · 120-121 °C(lit.)
- Density
- 1.599 g/mL · 1.599 g/mL at 25 °C(lit.)
- vapor density
- 6 · 6 (vs air)
- vapor pressure
- 20 mm · 20 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.496(lit.)
- Flash point
- 55 °F · 55 °F
- storage temp.
- Flammables area
- solubility
- alcohol: miscible(lit.)
- form
- Liquid
- color
- Clear colorless to light orange
- Water Solubility
- insoluble
- Specific Heat Capacity
- 0.88 J/ · Cp(liquid): 0.88 J/(g·K), at 25℃
- Sensitive
- Light Sensitive
- Merck
- 14 · 14,5144
- BRN
- 1730927 · 1730927
- Dielectric constant
- 5.8 · 5.8(20℃)
- InChI
- 1S/C4H9I/c1-4(2)3-5/h4H,3H2,1-2H3
- InChIKey
- BTUGGGLMQBJCBN-UHFFFAOYSA-N
- SMILES
- CC(C)CI
- CAS DataBase Reference
- 513 · 513-38-2(CAS DataBase Reference)
- FDA UNII
- 82 IJ6B9708 · 82IJ6B9708
- NIST Chemistry Reference
- 1 · Propane, 1-iodo-2-methyl-(513-38-2)
- EPA Substance Registry System
- 1 · Propane, 1-iodo-2-methyl- (513-38-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS06
- Signal word
- Danger
- Hazard statements
- 331 · H331-H315-H319-H225
- Precautionary statements
- 501 · P501-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P304+P340+P311-P403+P233-P403+P235-P405
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xi,Xn
- Risk Statements
- 11 · 11-36/37/38-20-53
- Safety Statements
- 16 · 16-26-36-9-33
- RIDADR
- 2391 · UN 2391 3/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 4250000 · TZ4250000
- F
- 8 · 8-10-23
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29033080 · 29033080
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 InhalationFlam · Acute Tox. 3 InhalationFlam. Liq. 2
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
DOT LabelFlammable Liquid
Fire HazardsExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Health HazardsExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Reactive GroupHalogenated Organic Compounds
Reactivity AlertsHighly Flammable
Reactivity ProfileIODOMETHYLPROPANE is incompatible with strong oxidizing and reducing agents. Also incompatible with many amines, nitrides, azo/diazo compounds, alkali metals, and epoxides.
Air and Water ReactionsHighly flammable. Slightly soluble in water.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety & protection
Fire FightingExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
First AidExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Nonfire Spill ResponseExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Isolation and EvacuationExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Safety data
- F
- 8-10-23
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TZ4250000
- ridadr
- UN 2391 3/PG 2
- hs_code
- 29033080
- risk_code
- 11-36/37/38-20-53
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06
- hazard_code
- F,Xi,Xn
- safety_code
- 16-26-36-9-33
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H331-H315-H319-H225
- Hazard Classifications
- Acute Tox. 3 InhalationFlam. Liq. 2
- Precautionary statements
- P501-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P304+P340+P311-P403+P233-P403+P235-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropane, 1-iodo-2-methyl-: ACTIVE
Applications
UsesIsobutyl iodide is a useful synthetic building block, such as its use in the palladium-catalyzed alkylation of arylpyridines with alkyl iodides.
General DescriptionA colorless liquid mixture of isomers that discolors in air. Denser than water. Flash point 30°F. Vapors are heavier than air. May be mildly toxic by inhalation. Used as a solvent and to make pharmaceuticals.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
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杭州品高化工有限公司0571-87658025 · [email protected]
山东前元高分子材料有限公司18678041314 18765609661 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
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Related reactions
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