Basic information
- CAS
178804-06-3- Standard SMILES
Nc1ccc(-c2nc3ccccc3s2)cc1Br- InChIKey
PZNQWLHSPUPLEL-UHFFFAOYSA-N- Molecular formula
- C13H9BrN2S
- Average molar mass
- 305.19 g/mol
- Monoisotopic mass
- 303.96698
Names & identifiers
- Preferred name
- 4-(1,3-Benzothiazol-2-yl)-2-bromoaniline
- IUPAC
- 4-(1,3-benzothiazol-2-yl)-2-bromoaniline
- English name
- 4-(BENZO[D]THIAZOL-2-YL)-2-BROMOANILINE
- Molecular formula
- C13H9BrN2S
- Molecular weight
- 305.19
Names & synonyms
178804-06-34-(1,3-benzothiazol-2-yl)-2-bromoanilineDTXSID90327753RefChem:286584DTXCID602788644-(benzo[d]thiazol-2-yl)-2-bromoanilineNSC682301CHEMBL12169SCHEMBL1978135PZNQWLHSPUPLEL-UHFFFAOYSA-NAKOS013640000NSC-682301
Show more names
Benzenamine, 4-(2-benzothiazolyl)-2-bromo-
4-benzothiazol-2-yl-2-bromophenylamineAniline, 2-bromo-4-(2-benzothiazolyl)-NCI60_0294362-(4'-amino-3'-bromophenyl)benzothiazoleBenzenamine, 2-bromo-4-(2-benzothiazolyl)-
Database identifiers
- CAS
178804-06-3- PubChem CID
- 387948
- DTXSID
DTXSID90327753- ChEMBL
CHEMBL12169- Nikkaji
- J748.056C
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 276
Physicochemical properties
- Boiling point
- 456.2 · 456.2±55.0 °C(Predicted)
- Density
- 1.606 · 1.606±0.06 g/cm3(Predicted)
- pka
- 0.71 · 0.71±0.10(Predicted)
Chemistry & industry
Suppliers2 total
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
Related reactions
1 records
Compound notes
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