Cyclopentyl Isocyanate
Basic information
- CAS
4747-71-1- Standard SMILES
O=C=NC1CCCC1- InChIKey
CZALJDQHONFVFU-UHFFFAOYSA-N- Molecular formula
- C6H9NO
- Average molar mass
- 111.14 g/mol
- Monoisotopic mass
- 111.06841391
Names & identifiers
- Preferred name
- Cyclopentyl Isocyanate
- IUPAC
- isocyanatocyclopentane
- English name
- Cyclopentyl isocyanate
- Molecular formula
- C6H9NO
- Molecular weight
- 111.14
Names & synonyms
Cyclopentyl isocyanate4747-71-1DTXSID20349201RefChem:581083DTXCID40300273628-278-4isocyanatocyclopentaneCyclopentylisocyanatecyclopentane, isocyanato-MFCD02093695Isocyanic Acid Cyclopentyl Esterisocyanato cyclopentane
Show more names
516589_ALDRICHCyclopentyl IsocyateCyclopentyl isocyanate 97%Cyclopentyl Isocyanate >Isocyanic Acid Cyclopentyl EsterCyclopentyl Isocyanate, 98.0%(GC)isocyanatocyclopentane(SALTDATA: FREE)
isocyanato-cyclopentaneSCHEMBL6196Cyclopentyl isocyanate, 97%Isocyanic acid cyclopentyl ester|CZALJDQHONFVFU-UHFFFAOYSA-NALBB-000318BBL036935STK500758
Database identifiers
- CAS
4747-71-1- PubChem CID
- 643500
- DTXSID
DTXSID20349201- EC Number
- 628-278-4
- Nikkaji
- J2.940.085G
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 110
Physicochemical properties
- Boiling point
- 147 °C · 147 °C (lit.)
- Density
- 0.986 g/mL · 0.986 g/mL at 25 °C (lit.)
- vapor pressure
- 2.83 psi · 2.83 psi ( 20 °C)
- refractive index
- 20 · n20/D 1.447(lit.)
- Flash point
- 97 °F · 97 °F
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- InChI
- 1S/C6H9NO/c8-5-7-6-3-1-2-4-6/h6H,1-4H2
- InChIKey
- CZALJDQHONFVFU-UHFFFAOYSA-N
- SMILES
- O=C=NC1CCCC1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 226 · H226-H302+H312+H332-H315-H317-H319-H334-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 1
- hs_code
- 29291090
- risk_code
- 10-20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08
- hazard_code
- Xn,Xi
- safety_code
- 16-26-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
Chemistry & industry
Applications
UsesCyclopentyl isocyanate (CPI) is used as an additive for NCM83 cathodes. The P(III) centers in phosphites and the nitrogen atoms in nitrogen-containing compounds possess lone pairs of electrons, allowing them to interact with HF and H₂O through coordination or hydrogen-bonding interactions. Examples include N-acetylcaprolactam and cyclopentyl isocyanate. The synergistic effect of multiple functional groups enhances both moisture-scavenging and acid-suppressing capabilities.
Related reactions
98 records
Compound notes
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