4-Methoxycarbonylphenyl isothiocyanate
Basic information
- CAS
3662-78-0- Standard SMILES
COC(=O)c1ccc(N=C=S)cc1- InChIKey
WIZODHILGBTPPA-UHFFFAOYSA-N- Molecular formula
- C9H7NO2S
- Average molar mass
- 193.22 g/mol
- Monoisotopic mass
- 193.01974964
Names & identifiers
- Preferred name
- 4-Methoxycarbonylphenyl isothiocyanate
- IUPAC
- methyl 4-isothiocyanatobenzoate
- English name
- 4-METHOXYCARBONYLPHENYL ISOTHIOCYANATE
- Molecular formula
- C9H7NO2S
- Molecular weight
- 193.22
Names & synonyms
4-Methoxycarbonylphenyl isothiocyanate3662-78-0DTXSID80190094RefChem:99638DTXCID90112585WIZODHILGBTPPA-UHFFFAOYSA-NMethyl 4-isothiocyanatobenzoateBenzoic acid, 4-isothiocyanato-, methyl esterMFCD00041099ZINC42677924-isothiocyanatobenzoic acid methyl estermethyl4isothiocyanatobenzoate
Show more names
4-Methoxycarbonylphenyl isothiocyate, 98%4-ISOTHIOCYANATO-BENZOIC ACID METHYL ESTER4-Methoxycarbonylphenyl isothiocyanate 98%4-METHOXYCARBONYLPHENYL ISOTHIOCYANATE, 98+%
Methyl p-isothiocyanatobenzoateSCHEMBL1421354Methyl 4-isothiocyanatobenzoate #4methoxycarbonylphenylisothiocyanateDAA66278GEO-01676p-methoxycarbonylphenyl isothiocyanateSBB018019
Database identifiers
- CAS
3662-78-0- PubChem CID
- 138002
- DTXSID
DTXSID80190094- EC Number
- 671-312-8
- Nikkaji
- J2.477.160A
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 70.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 228
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 46 °C · 46 °C
- Boiling point
- 314.3 · 314.3±25.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- storage temp.
- Keep Cold
- Sensitive
- Moisture Sensitive
- BRN
- 2100504 · 2100504
- CAS DataBase Reference
- 3662 · 3662-78-0(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H314-H318-H331
- Precautionary statements
- 280 · P280-P303+P361+P353-P305+P351+P338-P309-P310
- Hazard Codes
- T,Xi
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 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P272, 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, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (87.5%)
Safety data
- ridadr
- 2811
- risk_code
- 20/21/22-36/37/38-43
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- T,Xi
- safety_code
- 26-36/37/39-36/37
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- 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
- P280-P303+P361+P353-P305+P351+P338-P309-P310
Related reactions
9 records
Compound notes
Loading…