Basic information
- CAS
25495-92-5- Standard SMILES
CCCCCCI- InChIKey
ANOOTOPTCJRUPK-UHFFFAOYSA-N- Molecular formula
- C6H13I
- Average molar mass
- 212.07 g/mol
- Monoisotopic mass
- 212.00619842
Names & identifiers
- Preferred name
- 1-Iodohexane
- IUPAC
- 1-iodohexane
- English name
- 1-Iodohexane
- Molecular formula
- C6H13I
- Molecular weight
- 212.07
Names & synonyms
1-IODOHEXANE638-45-9Hexyl iodiden-Hexyl iodideHexane, 1-iodo-1-Hexyl iodide1-iodo-n-hexaneDTXSID2049341NSC 9251EINECS 211-339-027F4BFU2DRHexane,1-iodo-
Show more names
n-C6H13I1-JodhexanHexyljodid1-iodo-hexan1-Hexyliodide
NSC-9251DTXCID2029298ANOOTOPTCJRUPK-UHFFFAOYSA-RefChem:433279211-339-0InChI=1/C6H13I/c1-2-3-4-5-6-7/h2-6H2,1H3IODOHEXANE1-iodo-hexane
Database identifiers
- CAS
25495-92-5、638-45-9- PubChem CID
- 12527
- DTXSID
DTXSID2049341- ChEMBL
CHEMBL3188734- UNII
- 27F4BFU2DR
- EC Number
- 211-339-0、247-034-4
- Nikkaji
- J6.925F
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 27.4
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -75 °C · -75°C
- Boiling point
- 179 · 179-180 °C (lit.)
- Density
- 1.437 g/mL · 1.437 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.492(lit.)
- Flash point
- 142 °F · 142 °F
- storage temp.
- Store under Nitrogen
- solubility
- Chloroform, Methanol
- form
- Liquid
- color
- Clear colorless to light yellow
- Thermal Conductivity
- 0.095 W/ · 0.095 W/(m·K) at 25 ℃
- Sensitive
- Light Sensitive/Air Sensitive/Heat Sensitive
- BRN
- 505971 · 505971
- Henry's Law Constant
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (87.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationHexane, 1-iodo-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (87.2%)
Safety data
- F
- 8
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MO3855000
- ridadr
- UN 3082 9/PG 3
- hs_code
- 29033080
- risk_code
- 22-37/38-41-51/53
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn,N
- safety_code
- 26-36/37/39-61
- hazard_class
- 9
- Storage Class
- 10 - Combustible liquids
- packing_group
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHexane, 1-iodo-: ACTIVE
Applications
Uses1-Iodohexane (cas# 638-45-9) is a compound useful in organic synthesis.
General Description1-Iodohexane undergoes palladium-catalyzed cross-coupling reaction with 9-octyl-9-borabicyclo[3.3.l]nonane to give tetradecane. Thermal reactions of 1-iodohexane on Ni (100) single crystal surfaces has been studied using temperature-programmed desorption and X-ray photoelectron spectroscopy.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
185 records
Compound notes
Loading…