Basic information
- CAS
3460-49-9- Standard SMILES
CCOc1ccc(N=C=S)cc1- InChIKey
REEKOMRZYJXXNR-UHFFFAOYSA-N- Molecular formula
- C9H9NOS
- Average molar mass
- 179.24 g/mol
- Monoisotopic mass
- 179.04048508
Names & identifiers
- Preferred name
- p-Ethoxyphenyl isothiocyanate
- IUPAC
- 1-ethoxy-4-isothiocyanatobenzene
- English name
- 4-Ethoxyphenyl isothiocyanate
- Molecular formula
- C9H9NOS
- Molecular weight
- 179.24
Names & synonyms
1-Ethoxy-4-isothiocyanatobenzenep-Ethoxyphenyl isothiocyanateBenzene, 1-ethoxy-4-isothiocyanato-EINECS 222-410-0DTXSID00188175NSC 108217RefChem:858065DTXCID30110666222-410-0InChI=1/C9H9NOS/c1-2-11-9-5-3-8(4-6-9)10-7-12/h3-6H,2H2,1H4-Ethoxyphenyl isothiocyanate3460-49-9
Show more names
TIMTEC-BB SBB0101104-Ethoxyphenylisothiocyanate97%4-Ethoxyphenyl isothiocyate, 99%4-Ethethoxyphenyl isothiocyanate4-Ethoxyphenyl isothiocyanate 97%
4-ETHOXYPHENylisoTHIOCYANATE4-isothiocyanatophenetol1-ethoxy-4-isothiocyanato-benzeneMFCD000410964-Isothiocyanatophenetole4-ethoxybenzenisothiocyanatePhenylisothiocyanate, 4-ethoxyEthyl 4-isothiocyanatophenyl ether
Database identifiers
- CAS
3460-49-9- PubChem CID
- 77006
- DTXSID
DTXSID00188175- UNII
- 9PC292B9MT
- EC Number
- 222-410-0
- Nikkaji
- J76.396I
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 53.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Melting point
- 60 · 60-61°C
- Boiling point
- 153 · 153-154 °C(Press: 15 Torr)
- Density
- 1.1784 · 1.1784 (rough estimate)
- refractive index
- 1.527 · 1.5270 (estimate)
- Flash point
- 110 °C · >110°C
- form
- fused solid
- color
- Nearly white
- Sensitive
- Moisture Sensitive/Lachrymatory
- BRN
- 637526 · 637526
- CAS DataBase Reference
- 3460 · 3460-49-9(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- 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
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
H301 (37.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, 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. 3 (37.5%)
Safety data
- ridadr
- 2811
- hs_code
- 2930909899
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- C,T,Xi
- hazard_note
- Toxic/Corrosive/Lachrymatory/Moisture Sensitive
- safety_code
- 26-36/37/39
- hazard_class
- 8
- packing_group
- III
- 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)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers40 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司
Related reactions
4 records
Compound notes
Loading…