Propane, 1-chloro-3-isocyanato- (HCID 166752)

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 properties

XLogP: 1.9
Topological polar surface area: 29.4 Å²
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)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H317-H319-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: 20 · 20/21/22-36/37
Safety Statements: 23 · 23-26-27-28-36/37/39-36/37
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 29291090 · 29291090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin 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

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: 29291090
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
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 Irrit. 2Resp. Sens. 1Skin Sens. 1STOT SE 3
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338

Chemistry & industry

Applications · 1 item

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