Ethyl 4-isothiocyanatobenzoate
Basic information
- CAS
1205-06-7- Standard SMILES
CCOC(=O)c1ccc(N=C=S)cc1- InChIKey
MLOJHUCMCKBDLV-UHFFFAOYSA-N- Molecular formula
- C10H9NO2S
- Average molar mass
- 207.25 g/mol
- Monoisotopic mass
- 207.0353997
Names & identifiers
- Preferred name
- Ethyl 4-isothiocyanatobenzoate
- IUPAC
- ethyl 4-isothiocyanatobenzoate
- English name
- 4-Ethoxycarbonylphenyl isothiocyanate
- Molecular formula
- C10H9NO2S
- Molecular weight
- 207.25
Names & synonyms
Ethyl 4-isothiocyanatobenzoate1205-06-7Benzoic acid, 4-isothiocyanato-, ethyl esterEINECS 214-880-0DTXSID80152879NSC 294821RefChem:138774DTXCID4075370214-880-0InChI=1/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H4-Ethoxycarbonylphenyl isothiocyanate4-Ethoxycarbonylphenylisothiocyanate
Show more names
arsinidynedysprosium4-Ethoxyxyphenyl isothiocyanateEthyl4-isothiocyanatobenzoate98%p-Carbethoxyphenyl isothiocyanate4-Carbethoxyphenyl isothiocyanateEthyl 4-isothiocyanatobenzoate 98%
MFCD000220584-(ethoxycarbonyl)phenyl isothiocyanate4-Isothiocyanatobenzoic acid ethyl esterethyl p-isothiocyanatobenzoateZINC167288NSC-294821Benzoic acid,4-isothiocyanato-, ethyl esterDAD6E3AV3V
Database identifiers
- CAS
1205-06-7- PubChem CID
- 71003
- DTXSID
DTXSID80152879- UNII
- DAD6E3AV3V
- EC Number
- 214-880-0
- Nikkaji
- J217.048E
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 70.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- Melting point
- 57 °C · 57 °C
- Boiling point
- 123 · 123-127°C 1mm
- Density
- 1.2784 · 1.2784 (rough estimate)
- refractive index
- 1.525 · 1.5250 (estimate)
- Flash point
- 123 · 123-127°C/1mm
- storage temp.
- 0 · Store at 0-8 °C
- form
- fused solid
- color
- White
- Water Solubility
- 18.65 mg/L · 18.65mg/L(25 ºC)
- Sensitive
- Moisture Sensitive/Lachrymatory
- BRN
- 2213400 · 2213400
- CAS DataBase Reference
- 1205 · 1205-06-7(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H314-H318-H331
- Precautionary statements
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]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 2811
- hs_code
- 2930909899
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- C,T,Xi
- hazard_note
- Toxic/Corrosive/Lachrymatory/Moisture Sensitive
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- packing_group
- II
- Hazard statements
- H302-H312-H314-H318-H331
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
Related reactions
7 records
Compound notes
Loading…