3-Phenylpropyl isothiocyanate
Basic information
- CAS
2627-27-2- Standard SMILES
S=C=NCCCc1ccccc1- InChIKey
GRUOGLPIAPZLHJ-UHFFFAOYSA-N- Molecular formula
- C10H11NS
- Average molar mass
- 177.27 g/mol
- Monoisotopic mass
- 177.06122053
Overview
1-Isothiocyanato-3-phenylpropane is a member of benzenes.
Names & identifiers
- Preferred name
- 3-Phenylpropyl isothiocyanate
- IUPAC
- 3-isothiocyanatopropylbenzene
- English name
- 3-PHENYLPROPYL ISOTHIOCYANATE
- Molecular formula
- C10H11NS
- Molecular weight
- 177.27
Names & synonyms
3-Phenylpropyl isothiocyanate2627-27-2Benzene, (3-isothiocyanatopropyl)-PPITC1S20IA5GGOisothiocyanic acid 3-phenylpropyl esterRefChem:504982220-094-9(3-Isothiocyanatopropyl)benzene3-isothiocyanatopropylbenzene3-phenylpropylisothiocyanatePhenylpropyl isothiocyanate
Show more names
PHENYL ISOTHIOCYANATE(SG)PHENYLPROPYLISOTHIOCYANATE3-Phenylpropyl isothiocyate, 99%3-Phenylpropyl isothiocyanate-98%3-Phenylpropyl isothiocyanate, 10 mM in DMSOInhibitor,3Phenylpropyl isothiocyanate,tumorigenesis,lung,3 Phenylpropyl isothiocyanate,3-Phenylpropyl isothiocyanate,chemopreventive,inhibit
3-Phenylpropyl isothiocynate1-Isothiocyanato-3-phenylpropaneMFCD00041134CHEMBL54380phenylpropyl isothiocyanate, 3-EINECS 220-094-9CCRIS 3147UNII-1S20IA5GGO
Database identifiers
- CAS
2627-27-2- PubChem CID
- 75815
- DTXSID
DTXSID1040241- ChEMBL
CHEMBL54380- ChEBI
CHEBI:173819- UNII
- 1S20IA5GGO
- EC Number
- 220-094-9
- Nikkaji
- J192.140A
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Boiling point
- 156 °C · 156 °C
- Density
- 1.07 · 1.07
- refractive index
- 1.578 · 1.5780
- Flash point
- 156 · 156-160°C/12mm
- form
- solid
- Specific Gravity
- 1.07 · 1.07
- Sensitive
- Moisture Sensitive
- BRN
- 2209321 · 2209321
- InChI
- 1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
- InChIKey
- GRUOGLPIAPZLHJ-UHFFFAOYSA-N
- SMILES
- S=C=NCCCC1=CC=CC=C1
- CAS DataBase Reference
- 2627 · 2627-27-2(CAS DataBase Reference)
- FDA UNII
- 1 S20IA5GGO · 1S20IA5GGO
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
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 (80%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Benzene, (3-isothiocyanatopropyl)-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (20%)
Safety data
- wgk
- WGK 3
- ridadr
- 2927
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_class
- 8
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302-H312-H314-H318-H331
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
Uses3-Phenylpropyl isothiocyanate is an isothiocyanate inducer of phase II detoxifying enzymes.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 1-Isothiocyanato-3-phenylpropane is a member of benzenes.
Related reactions
5 records
Compound notes
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