Ethyl 4-isothiocyanatobenzoate (HCID 71003)

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-isothiocyanatobenzoatep-carbethoxyphenylisothiocyanateSCHEMBL1457515Ethyl 4-isothiocyanatobenzoate #4-carboethoxyphenyl isothiocyanate

Database identifiers

CAS: 1205-06-7
PubChem CID: 71003
DTXSID: DTXSID80152879
EC Number: 214-880-0
Nikkaji: J217.048E

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 70.8 Å²
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: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Hazard Codes: C,T,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 2811 · 2811
Hazard Note: Toxic/Corrosive/Lachrymatory/Moisture Sensitive
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 2930909899 · 2930909899
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Corr. 1B (97.8%)；Acute 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: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a