Basic information
- CAS
769146-57-8- Standard SMILES
COc1ccc(NC(=S)N/N=C/c2cccc(OCc3ccccc3)c2)cc1- InChIKey
PBSUIHZPJWCUKR-HZHRSRAPSA-N- Molecular formula
- C22H21N3O2S
- Average molar mass
- 391.5 g/mol
- Monoisotopic mass
- 391.13544809
Names & identifiers
- Preferred name
- 3-(Benzyloxy)benzaldehyde N-(4-methoxyphenyl)thiosemicarbazone
- IUPAC
- 1-(4-methoxyphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
- English name
- SALOR-INT L463116-1EA
- Molecular formula
- C22H21N3O2S
- Molecular weight
- 391.49
Names & synonyms
3-(BENZYLOXY)BENZALDEHYDE N-(4-METHOXYPHENYL)THIOSEMICARBAZONERefChem:494287657-281-3769146-57-8AKOS024417468SALOR-INT L463116-1EAHydrazinecarbothioamide, N-(4-methoxyphenyl)-2-[[3-(phenylmethoxy)phenyl]methylene]-
Database identifiers
- CAS
769146-57-8- PubChem CID
- 9687680
- EC Number
- 657-281-3
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 488
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H335-H410-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P273-P391-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H302-H319-H335-H410-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P273-P391-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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