1-(2-Isothiocyanatoethyl)-4-methoxybenzene
Basic information
- CAS
17427-37-1- Standard SMILES
COc1ccc(CCN=C=S)cc1- InChIKey
JIZVGEJTLPEYLM-UHFFFAOYSA-N- Molecular formula
- C10H11NOS
- Average molar mass
- 193.27 g/mol
- Monoisotopic mass
- 193.05613515
Names & identifiers
- Preferred name
- 1-(2-Isothiocyanatoethyl)-4-methoxybenzene
- IUPAC
- 1-(2-isothiocyanatoethyl)-4-methoxybenzene
- English name
- 1-(2-ISOTHIOCYANATO-ETHYL)-4-METHOXY-BENZENE
- Molecular formula
- C10H11NOS
- Molecular weight
- 193.27
Names & synonyms
1-(2-isothiocyanatoethyl)-4-methoxybenzene17427-37-1DTXSID10368441RefChem:223608DTXCID70319479864-134-91-(2-Isothiocyanato-ethyl)-4-methoxy-benzeneMFCD03147411HMS1786E08SCHEMBL4701206SAA42737AKOS000115259
Show more names
2-(4-methoxyphenyl)ethyl isothiocyanateBenzene, 1-(2-isothiocyanatoethyl)-4-methoxy-1-(2-Isothiocyanatoethyl)-4-methoxybenzene AldrichCPR1-(2-isothiocyanatoethyl)-4-methoxybenzene(SALTDATA: FREE)
BP-110601-(2-isothiocyanatoethyl)-4-methoxy-benzeneEN300-01254G29141F309355Z56891383
Database identifiers
- CAS
17427-37-1- PubChem CID
- 2392401
- DTXSID
DTXSID10368441- EC Number
- 864-134-9
- Nikkaji
- J2.454.533D
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 53.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Boiling point
- 119 · 119-120 °C(Press: 0.5 Torr)
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- form
- liquid
- color
- Yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 280 · P280-P305+P351+P338
- Risk Statements
- 43 · 43
- Safety Statements
- 36 · 36/37
- HS Code
- 2930909899 · 2930909899
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2930909899
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 36/37
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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