Methallyl isothiocyanate
Basic information
- CAS
41834-90-6- Standard SMILES
C=C(C)CN=C=S- InChIKey
SFCQVEDGNZVACI-UHFFFAOYSA-N- Molecular formula
- C5H7NS
- Average molar mass
- 113.18 g/mol
- Monoisotopic mass
- 113.0299204
Names & identifiers
- Preferred name
- Methallyl isothiocyanate
- IUPAC
- 3-isothiocyanato-2-methylprop-1-ene
- English name
- Methallyl isothiocyanate tech
- Molecular formula
- C5H7NS
- Molecular weight
- 113.18
Names & synonyms
Methallyl isothiocyanateDTXSID00304939RefChem:811307DTXCID50256070629-363-93-isothiocyanato-2-methylprop-1-ene41834-90-6NSC168444SCHEMBL1457168SFCQVEDGNZVACI-UHFFFAOYSA-NMethallyl isothiocyanate, technicalAKOS000120955
Show more names
Methallyl isothiocyanate techMethallyl isothiocyanate technical
NSC-1684441-Propene, 3-isothiocyanato-2-methyl-
Database identifiers
- CAS
41834-90-6- PubChem CID
- 297326
- DTXSID
DTXSID00304939- EC Number
- 629-363-9
- Nikkaji
- J2.658.825A
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 111
Physicochemical properties
- Boiling point
- 69 °C20 · 69 °C20 mm Hg(lit.)
- Density
- 0.993 g/mL · 0.993 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.524(lit.)
- Flash point
- 134 °F · 134 °F
- storage temp.
- 2 · 2-8°C
- InChI
- 1S/C5H7NS/c1-5(2)3-6-4-7/h1,3H2,2H3
- InChIKey
- SFCQVEDGNZVACI-UHFFFAOYSA-N
- SMILES
- CC(=C)CN=C=S
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 226 · H226-H302-H312-H315-H319-H332-H334-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338-P342+P311
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- risk_code
- 10-20/21/22-36/37/38-42
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 3 - Flammable liquids
- target organs
- Respiratory system
- Hazard statements
- H226-H302-H312-H315-H319-H332-H334-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2STOT SE 3
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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