Basic information
- CAS
321309-31-3- Standard SMILES
O=C(Cl)c1ccc2nsnc2c1- InChIKey
STVKFABXTFREFG-UHFFFAOYSA-N- Molecular formula
- C7H3ClN2OS
- Average molar mass
- 198.63 g/mol
- Monoisotopic mass
- 197.9654614
Names & identifiers
- Preferred name
- 2,1,3-Benzothiadiazole-5-carbonyl chloride
- IUPAC
- 2,1,3-benzothiadiazole-5-carbonyl chloride
- English name
- 2,1,3-Benzothiadiazole-5-carbonyl chloride
- Molecular formula
- C7H3ClN2OS
- Molecular weight
- 198.63
Names & synonyms
2,1,3-benzothiadiazole-5-carbonyl chloride321309-31-3DTXSID70379957RefChem:241860DTXCID30330983benzo[c][1,2,5]thiadiazole-5-carbonyl chlorideMFCD026819922,1,3-Benzothiadiazole-5-carbonylchlorideSCHEMBL1020666STVKFABXTFREFG-UHFFFAOYSA-NSBB092381AKOS005217044
Show more names
BUTTPARK 46\04-60BENZO-2,1,3-THIADIAZOLE-5-CARBONYL CHLORIDE2,1,3-Benzothiadiazole-5-carbonyl chloride (9CI)
BP-10319DB-048161benzo[c][1,2,5]thiadiazole-5-carbonylchloridebenzo[c]1,2,5-thiadiazole-5-carbonyl chlorideEN300-2364022,1,3-Benzothiadiazole-5-carbonyl chloride, AldrichCPRF2190-0167
Database identifiers
- CAS
321309-31-3- PubChem CID
- 2776288
- DTXSID
DTXSID70379957- EC Number
- 672-957-8
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 202
Physicochemical properties
- Melting point
- 111 °C · 111 °C
- Boiling point
- 297.6 · 297.6±13.0 °C(Predicted)
- Density
- 1.577 · 1.577±0.06 g/cm3(Predicted)
- pka
- -1.13 · -1.13±0.36(Predicted)
- CAS DataBase Reference
- 321309 · 321309-31-3(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
- Hazard Codes
- Xi
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3261 · 3261
- Hazard Note
- Irritant
- HazardClass
- 8 · 8
- HS Code
- 2934999090 · 2934999090
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, 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 Corr. 1B (100%)
Safety data
- ridadr
- 3261
- hs_code
- 2934999090
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- hazard_class
- 8
- Hazard statements
- H314
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Chemistry & industry
Applications
Uses2,1,3-Benzothiadiazole-5-carbonyl chloride is used as a reactant in the preparation of phthalazinones as PARP inhibitors for use in the treatment of cancer which is deficient in HR dependent DNA DSB repair pathway.
Upstream & downstream products
Upstream raw materials
Suppliers12 total
杭州奥得科技有限公司0571-88772972-0 15057128248 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海药诚医药科技合伙企业（有限合伙）400-6181121 18616381138 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
2 records
Compound notes
Loading…