Basic information
- CAS
76209-02-4- Standard SMILES
O=[N+]([O-])c1cc(Br)ccc1S- InChIKey
AJQYWSYQGXVQBM-UHFFFAOYSA-N- Molecular formula
- C6H4BrNO2S
- Average molar mass
- 234.07 g/mol
Names & identifiers
- Preferred name
- 4-Bromo-2-nitrobenzene-1-thiol
- IUPAC
- 4-bromo-2-nitrobenzenethiol
- English name
- 4-Bromo-2-nitrobenzene-1-thiol
- Molecular formula
- C6H4BrNO2S
- Molecular weight
- 234.07
Names & synonyms
4-bromo-2-nitrobenzene-1-thiol76209-02-4RefChem:519779839-835-84-bromo-2-nitrobenzenethiol4-Bromo-2-nitrothiophenolMFCD14652161Benzenethiol, 4-bromo-2-nitro-4-bromo-2-nitro-benzenethiolSCHEMBL489333AJQYWSYQGXVQBM-UHFFFAOYSA-NBDA20902
Show more names
AKOS010631474PS-10602EN300-99775
Database identifiers
- CAS
76209-02-4- PubChem CID
- 21980019
- EC Number
- 839-835-8
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 46.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 161
Physicochemical properties
- Boiling point
- 310.9 · 310.9±27.0 °C(Predicted)
- Density
- 1.799 · 1.799±0.06 g/cm3(Predicted)
- storage temp.
- 0 · Store at 0-8 °C
- pka
- 4.56 · 4.56±0.48(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 260 · P260-P280-P301+P312
- HS Code
- 2930909899 · 2930909899
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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 CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2930909899
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P260-P280-P301+P312
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers3 total
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
济南尚博生物科技有限公司+8615866703830 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
5 records
Compound notes
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