Propane, 1-chloro-3-isocyanato-
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Basic information
- CAS
13010-19-0- Standard SMILES
O=C=NCCCCl- InChIKey
RQAVSDINDRNIKL-UHFFFAOYSA-N- Molecular formula
- C4H6ClNO
- Average molar mass
- 119.55 g/mol
- Monoisotopic mass
- 119.01379149
Names & identifiers
- Preferred name
- Propane, 1-chloro-3-isocyanato-
- IUPAC
- 1-chloro-3-isocyanatopropane
- English name
- 3-Chloropropyl isocyanate
- Molecular formula
- C4H6ClNO
- Molecular weight
- 119.55
Names & synonyms
3-Chloropropyl isocyanate13010-19-01-Chloro-3-isocyanatopropanePropane, 1-chloro-3-isocyanato-DTXSID20156336RefChem:868829DTXCID0078827626-146-03-ChloropropylisocyanateMFCD000103841-chloro-3-isocyanato-propanechloropropylisocyanate
Show more names
3-Chloropropyl isocyoro-3-isocyanatopropane2-Chloropropylisocyanate3-Chloropropyl isocyanate,96%3-CHLOROPROPYL ISOCYANATE 96%3-Chloropropyl isocyanate, GC 96%3-Chloropropyl isocyanate, 96% 5GR
chloropropyl isocyanate3-chloropropanisocyanatechloro propyl isocyanate3-chloropropyl-isocyanateSCHEMBL243594SCHEMBL279997003-Chloropropyl isocyanate, 96%ALBB-021380
Database identifiers
- CAS
13010-19-0- PubChem CID
- 166752
- DTXSID
DTXSID20156336- EC Number
- 626-146-0
- Nikkaji
- J380.791F
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 77.8
Physicochemical properties
- Boiling point
- 152 · 152-154 °C (lit.)
- Density
- 1.165 g/mL · 1.165 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.452(lit.)
- Flash point
- 143 °F · 143 °F
- form
- Liquid
- color
- Clear colorless
- Sensitive
- Moisture Sensitive
- BRN
- 1098789 · 1098789
- InChI
- InChI=1S/C4H6ClNO/c5-2-1-3-6-4-7/h1-3H2
- InChIKey
- RQAVSDINDRNIKL-UHFFFAOYSA-N
- SMILES
- C(Cl)CCN=C=O
- CAS DataBase Reference
- 13010 · 13010-19-0(CAS DataBase Reference)
- Comptox DTXSID
- 20156336 · DTXSID20156336
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08
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
H301 (13%): Toxic if swallowed [Danger Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (13%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 2206 6.1/PG 3
- hs_code
- 2929109000
- risk_code
- 20/21/22-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 23-26-27-28-36/37/39-36/37
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H317-H319-H334-H335
Chemistry & industry
Applications
Uses3-Chloropropyl isocyanate has been used in the preparation of: 9,10-dimethoxy- and 9,10-diethoxy-5H-2,3,7,8,12b,13-hexahydroimidazo[1′,2′:3,4]pyrimido[6,1-a]isoquinolin-5-one11,12-dimethoxy- and 11,12-diethoxy-2H,6H-3,4,8,9,13b,14-hexahydropyrimido[1′,2′:3,4]pyrimido[6,1-a]isoquinoline-6-oneN-[N′-(3-chloropropyl)-N′-nitrosocarbamoyl]-L-proline1,3-oxazino[2,3-b]quinazolines via coupling with anthranilamide
Related reactions
70 records
Compound notes
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