Propyl Isothiocyanate
Basic information
- CAS
628-30-8- Standard SMILES
CCCN=C=S- InChIKey
KKASGUHLXWAKEZ-UHFFFAOYSA-N- Molecular formula
- C4H7NS
- Average molar mass
- 101.17 g/mol
- Monoisotopic mass
- 101.02992022
Names & identifiers
- Preferred name
- Propyl Isothiocyanate
- IUPAC
- 1-isothiocyanatopropane
- English name
- Propyl isothiocyanate
- Molecular formula
- C4H7NS
- Molecular weight
- 101.17
Names & synonyms
Propyl isothiocyanate628-30-81-IsothiocyanatopropanePropane, 1-isothiocyanato-n-Propyl isothiocyanateIsothiocyanic acid, propyl esterIsothiocyanic acid n-propyl esterEINECS 211-035-8AI3-37783DTXSID50211881RefChem:176500DTXCID80134372
Show more names
PROPYLGOLLATEPropyl isocyannaten-Propyl mustard oilPPROPYL ISOTHIOCYANATE1-PROPYL ISOTHIOCYANATEPropylIsothiocyanate>
211-035-8InChI=1/C4H7NS/c1-2-3-5-4-6/h2-3H2,1HKKASGUHLXWAKEZ-UHFFFAOYSA-NpropylisothiocyanateIsothiocyanic Acid Propyl EsterMFCD00004823propanisothiocyanaten-propylisothiocyanate
Database identifiers
- CAS
628-30-8- PubChem CID
- 69403
- DTXSID
DTXSID50211881- ChEMBL
CHEMBL2251726- EC Number
- 211-035-8
- Nikkaji
- J117.062G
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 63.9
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 153 °C · 153 °C
- Density
- 0.978 g/mL · 0.978 g/mL at 25 °C(lit.)
- refractive index
- 1.503 · 1.503-1.505
- Flash point
- -15 °C · -15 °C
- storage temp.
- Flammables area
- form
- Liquid
- Specific Gravity
- 0.98 · 0.98
- color
- Clear light yellow
- Sensitive
- Moisture Sensitive
- BRN
- 1740199 · 1740199
- InChI
- 1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3
- InChIKey
- KKASGUHLXWAKEZ-UHFFFAOYSA-N
- SMILES
- CCCN=C=S
- LogP
- 2.153 · 2.153 (est)
- CAS DataBase Reference
- 628 · 628-30-8(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · Propane, 1-isothiocyanato-(628-30-8)
- Comptox DTXSID
- 50211881 · DTXSID50211881
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H302+H312+H332-H314-H335
- Precautionary statements
- 210 · P210-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C-F,C,F
- Risk Statements
- 34 · 34-20/21/22-11-36/37
- Safety Statements
- 36 · 36/37/39-33-27-26-16-45
- RIDADR
- 2924 · 2924
- WGK Germany
- 3 · 3
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 2930909099 · 2930909099
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 2Skin Corr. 1BSTOT SE 3
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
H225 (87.2%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 2 (87.2%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 2924
- hs_code
- 2930909099
- risk_code
- 34-20/21/22-11-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05,GHS07
- hazard_code
- C-F,C,F
- safety_code
- 36/37/39-33-27-26-16-45
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H225-H302+H312+H332-H314-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 2Skin Corr. 1BSTOT SE 3
- Precautionary statements
- P210-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Applications
UsesPropyl Isothiocyanate can be used as fungicides for water treatment.
General DescriptionPropyl isothiocyanate has been tested as fumigant against the larvae of a caribbean fruit fly Anastrepha suspense.
Upstream & downstream products
Downstream products
Related reactions
64 records
Compound notes
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