Basic information
- CAS
1076-98-8- Standard SMILES
O=C(S)c1ccc(C(=O)S)cc1- InChIKey
ZMOOAVPSGXARRF-UHFFFAOYSA-N- Molecular formula
- C8H6O2S2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 197.98092143
Names & identifiers
- Preferred name
- 1,4-Benzenedicarbothioic acid
- IUPAC
- benzene-1,4-dicarbothioic S-acid
- English name
- DITHIOTEREPHTHALIC ACID
- Molecular formula
- C8H6O2S2
- Molecular weight
- 198.26
Names & synonyms
Dithioterephthalic acid1,4-Benzenedicarbothioic acidDithiolterephthalic acidDithioloterephthalic acid1,4-Benzenebis(carbothioic acid)1,4-Dithioterephthalic acidTerephthalic acid, 1,4-dithio-EINECS 214-069-11G6FKY7GIPNSC 38771BRN 0776254UNII-1G6FKY7GIP
Show more names
DITHIOL TEREPHTHALIC ACID1,4-dithio-terephthalicaci1,4-benzenedicarbothioicacidbenzene-1,4-dicarbothioicS-aci1,4-Benzenebiscarbothioic acidBenzene-1,4-biscarbothioic acid
NSC-38771DTXSID30614754-09-00-03338 (Beilstein Handbook Reference)RefChem:73055DTXCID60330891076-98-8benzene-1,4-dicarbothioic S-acidBenzene-1,4-bis(carbothioic O,O-acid)
Database identifiers
- CAS
1076-98-8- PubChem CID
- 70644
- DTXSID
DTXSID3061475- UNII
- 1G6FKY7GIP
- EC Number
- 214-069-1
- Nikkaji
- J48.772D
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 36.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 173
Physicochemical properties
- Melting point
- 127 · 127-129 °C(Solv: benzene (71-43-2))
- Boiling point
- 305.59 °C · 305.59°C (rough estimate)
- Density
- 1.4729 · 1.4729 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- pka
- 2.07 · 2.07±0.10(Predicted)
- FDA UNII
- 1 G6FKY7GIP · 1G6FKY7GIP
- EPA Substance Registry System
- 1 · 1,4-Benzenedicarbothioic acid (1076-98-8)
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 334 · H334
- Precautionary statements
- 261 · P261-P285-P304+P341-P342+P311-P501
- TSCA
- TSCA listed
Safety & regulation
GHS classification
GHS Classification
Danger
H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
P233, P260, P271, P284, P304+P340, P342+P316, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesResp. Sens. 1 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- Hazard statements
- H334
- Precautionary statements
- P261-P285-P304+P341-P342+P311-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,4-Benzenedicarbothioic acid: INACTIVE
Suppliers5 total
吉林中科研伸科技有限公司18143011203 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
山东明德生物技术有限公司15553348166 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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