n-Heptyl isocyanate
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Basic information
- CAS
4747-81-3- Standard SMILES
CCCCCCCN=C=O- InChIKey
RFXBSYPBSRSQDU-UHFFFAOYSA-N- Molecular formula
- C8H15NO
- Average molar mass
- 141.21 g/mol
- Monoisotopic mass
- 141.1153641
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 propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 29.4 Ų
- 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
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
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
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
65 records
Compound notes
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