3-Methoxypropyl isothiocyanate
Basic information
- CAS
17702-11-3- Standard SMILES
COCCCN=C=S- InChIKey
UKVFWFDXYBLOLU-UHFFFAOYSA-N- Molecular formula
- C5H9NOS
- Average molar mass
- 131.2 g/mol
- Monoisotopic mass
- 131.04048508
Names & identifiers
- Preferred name
- 3-Methoxypropyl isothiocyanate
- IUPAC
- 1-isothiocyanato-3-methoxypropane
- English name
- 3-Methoxypropyl isothiocyanate
- Molecular formula
- C5H9NOS
- Molecular weight
- 131.2
Names & synonyms
3-Methoxypropyl isothiocyanate17702-11-3DTXSID50170242RefChem:94662DTXCID1092733665-971-0UKVFWFDXYBLOLU-UHFFFAOYSA-N1-Isothiocyanato-3-methoxypropanePropane, 1-isothiocyanato-3-methoxy-3-methoxypropylisothiocyanate1-isothiocyanato-3-methoxy-propaneMFCD00022063
Show more names
3-Methoxypropyl isothiocyate, 99%3-Methoxypropyl isothiocyanate,98%
3-methoxypropanisothiocyanateSCHEMBL8418933-Methoxy-n-propyl isothiocyanateSAA702113-METHOXPROPYL ISOTHIOCYANATE1-Isothiocyanato-3-methoxypropane #SBB085786AKOS000101194
Database identifiers
- CAS
17702-11-3- PubChem CID
- 140274
- DTXSID
DTXSID50170242- EC Number
- 665-971-0
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 53.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 88.4
Physicochemical properties
- Boiling point
- 102 °C · 102 °C (35 mmHg)
- Density
- 1.03 · 1.03
- refractive index
- 1.501 · 1.501-1.503
- Flash point
- 77 °C · 77 °C
- Specific Gravity
- 1.03 · 1.03
- Sensitive
- Moisture Sensitive
- BRN
- 1751281 · 1751281
- CAS DataBase Reference
- 17702 · 17702-11-3(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Warning
- Hazard statements
- 227 · H227-H302-H312-H314-H318-H331
- Precautionary statements
- 210 e-P260h-P303+P361+P353-P305+P351+P338-P405-P501a · P210e-P260h-P303+P361+P353-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37
- Safety Statements
- 39 · 39-26
- RIDADR
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 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.7%)
Safety data
- ridadr
- 2810
- risk_code
- 36/37
- Signal word
- Warning
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- Xi
- safety_code
- 39-26
- hazard_class
- 8
- packing_group
- III
- Hazard statements
- H227-H302-H312-H314-H318-H331
- 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)
- Precautionary statements
- P210e-P260h-P303+P361+P353-P305+P351+P338-P405-P501a
Related reactions
6 records
Compound notes
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