Cyclopentyl Isocyanate (HCID 643500)

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 Å²
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
Precautionary statements: 210 · P210-P233-P280-P301+P312-P303+P361+P353-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi
Risk Statements: 10 · 10-20/21/22-36/37/38
Safety Statements: 16 · 16-26-36/37/39
RIDADR: 1993 · UN 1993 3/PG 1
WGK Germany: 3 · 3
HazardClass: IRRITANT
PackingGroup: II
HS Code: 29291090 · 29291090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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: H226-H302+H312+H332-H315-H317-H319-H334-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P210-P233-P280-P301+P312-P303+P361+P353-P305+P351+P338

Chemistry & industry

Applications · 1 item

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.