Basic information
- CAS
33904-03-9- Standard SMILES
COc1ccc(N=C=S)c(OC)c1- InChIKey
CNXSCEPTSXPBTP-UHFFFAOYSA-N- Molecular formula
- C9H9NO2S
- Average molar mass
- 195.24 g/mol
- Monoisotopic mass
- 195.0353997
Names & identifiers
- Preferred name
- 2,4-Dimethoxyphenyl isothiocyanate
- IUPAC
- 1-isothiocyanato-2,4-dimethoxybenzene
- English name
- 2,4-Dimethoxyphenyl isothiocyanate
- Molecular formula
- C9H9NO2S
- Molecular weight
- 195.24
Names & synonyms
2,4-Dimethoxyphenyl isothiocyanate33904-03-9DTXSID80371200RefChem:82486DTXCID00322234624-195-2CNXSCEPTSXPBTP-UHFFFAOYSA-N1-isothiocyanato-2,4-dimethoxybenzene2,4-DIMETHOXYPHENylisoTHIOCYANATEMFCD000410581-isothiocyanato-2,4-dimethoxy-benzene1-isothiocyanato-2.4-dimethoxybenzene
Show more names
AKOS B0163402,4-Dimethoxyphenyl isothiocyate, 98%2,4-Dimethoxyphenyl isothiocyanate-97%2,4-Dimethoxyphenyl isothiocyanate 95%Benzene, 1-isothiocyanato-2,4-dimethoxy-2,4-Dimethoxyphenyl isothiocyanate, 95+%
AKOS000212353D4943Isothiocyanic Acid 2,4-Dimethoxyphenyl EsterD903522,4-dimethoxybenzenisothiocyanate1-isothiocyanaSCHEMBL222435CHEMBL4755232
Database identifiers
- CAS
33904-03-9- PubChem CID
- 2736202
- DTXSID
DTXSID80371200- ChEMBL
CHEMBL4755232- EC Number
- 624-195-2
- Nikkaji
- J410.651B
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 204
Physicochemical properties
- Melting point
- 52 · 52-55 °C(lit.)
- Boiling point
- 167 °C6 · 167 °C6 mm Hg(lit.)
- Density
- 1.2721 · 1.2721 (rough estimate)
- refractive index
- 1.527 · 1.5270 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- form
- Powder
- color
- Pale yellow
- Sensitive
- Moisture Sensitive
- BRN
- 2723226 · 2723226
- CAS DataBase Reference
- 33904 · 33904-03-9(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05,GHS07,GHS06
- Signal word
- Danger
- Hazard statements
- 302 · H302+H332-H314-H335-H302-H312-H318-H331
- Precautionary statements
- 260 · P260-P264-P270-P271-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P403+P233-P405-P501-P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P501a
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 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 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 (11.1%)
Safety data
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 2930909899
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS06
- hazard_code
- C,Xi
- hazard_note
- Irritant
- safety_code
- 26-27-36/37/39-45
- hazard_class
- 8
- packing_group
- III
- Hazard statements
- H302+H332-H314-H335-H302-H312-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
Suppliers54 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [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]
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86-027-67849912 · [email protected]
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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