Basic information
- CAS
151890-10-7- Standard SMILES
O=C(O)c1cc(N=C=S)cc(N=C=S)c1- InChIKey
FYIAGFHYULXJLE-UHFFFAOYSA-N- Molecular formula
- C9H4N2O2S2
- Average molar mass
- 236.3 g/mol
- Monoisotopic mass
- 235.97141937
Names & identifiers
- Preferred name
- 3,5-Diisothiocyanatobenzoic acid
- IUPAC
- 3,5-diisothiocyanatobenzoic acid
- English name
- 3,5-DIISOTHIOCYANATOBENZOIC ACID
- Molecular formula
- C9H4N2O2S2
- Molecular weight
- 236.27
Names & synonyms
3,5-Diisothiocyanatobenzoic acid151890-10-7DTXSID30346983RefChem:271816DTXCID90298055FYIAGFHYULXJLE-UHFFFAOYSA-NBenzoic acid,3,5-diisothiocyanato-MFCD00060701C9H4N2O2S2SCHEMBL3401089AKOS015853954DB-022068
Show more names
3,5-Diisothiocyatobenzoic acidBenzoic acid, 3,5-diisothiocyanato-Benzoic acid, 3,5-diisothiocyanato- (9CI)
Database identifiers
- CAS
151890-10-7- PubChem CID
- 616841
- DTXSID
DTXSID30346983- EC Number
- 674-293-4
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 320
Physicochemical properties
- Melting point
- 150 · 150-152°C
- Boiling point
- 511.9 · 511.9±45.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 3.24 · 3.24±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- HazardClass
- IRRITANT-HARMFUL
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT-HARMFUL
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers5 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
江苏新素新材料有限公司0512-66387919 15251950002 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
1 records
Compound notes
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