n-Heptyl isocyanate (HCID 138341)

Names & identifiers

Preferred name: n-Heptyl isocyanate
IUPAC: 1-isocyanatoheptane
English name: N-HEPTYL ISOCYANATE
Molecular formula: C8H15NO
Molecular weight: 141.21

Names & synonyms

4747-81-3n-Heptyl isocyanateDTXSID10197152RefChem:163458DTXCID20119643RFXBSYPBSRSQDU-UHFFFAOYSA-NHeptyl isocyanate1-isocyanatoheptaneN-HEPTYLISOCYANATEMFCD001448921-heptyl isocyanateHeptane, 1-isocyanato-

Show more names

Heptyl iscyanteHeptylIsocyanate>N-HEPTYL ISOCYANATEHeptyl isocyanate,97%1-Heptylisocyanate,98%Heptyl isocyanate, 97% 5GR

heptylisocyanate1-HeptylisocyanateHeptyl isocyanate, 97%Isocyanic Acid Heptyl EsterSCHEMBL67024SCHEMBL4099134SCHEMBL4099136SCHEMBL7987243

Database identifiers

CAS: 4747-81-3
PubChem CID: 138341
DTXSID: DTXSID10197152
EC Number: 625-979-7
Nikkaji: J926.045E

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 10
Formal charge: 0
Complexity: 106

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Boiling point: 75 °C/15 · 75 °C/15 mmHg (lit.)
Density: 0.876 g/mL · 0.876 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.426(lit.)
Flash point: 145 °F · 145 °F
storage temp.: Refrigerator
form: clear liquid
color: Colorless to Light yellow to Light orange
Sensitive: Moisture Sensitive
BRN: 1754817 · 1754817
InChI: 1S/C8H15NO/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
InChIKey: RFXBSYPBSRSQDU-UHFFFAOYSA-N
SMILES: CCCCCCCN=C=O
CAS DataBase Reference: 4747 · 4747-81-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H315-H317-H318-H334-H335
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 10 · 10-20/21/22-36/37/38-41
Safety Statements: 16 · 16-26-36/37/39-45
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29291000 · 29291000
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 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 CategoriesAcute Tox. 4 (97.7%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29291000
risk_code: 10-20/21/22-36/37/38-41
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS08
hazard_code: Xn
safety_code: 16-26-36/37/39-45
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H317-H318-H334-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338