Basic information
- CAS
40136-96-7- Standard SMILES
COc1cc(N(CC(C)Br)CC(C)Br)ccc1N=Nc1ccccc1C(=O)O- InChIKey
WUBLXGHQQPESHV-UHFFFAOYSA-N- Molecular formula
- C20H23Br2N3O3
- Average molar mass
- 513.2 g/mol
- Monoisotopic mass
- 511.01062
Names & identifiers
- Preferred name
- 2-((4-(Bis(2-bromopropyl)amino)-2-methoxyphenyl)diazenyl)benzoic acid
- IUPAC
- 2-[[4-[bis(2-bromopropyl)amino]-2-methoxyphenyl]diazenyl]benzoic acid
- English name
- 2-[[4-[Bis(2-bromopropyl)amino]-2-methoxyphenyl]azo]benzoic acid
- Molecular formula
- C20H23Br2N3O3
- Molecular weight
- 513.22
Names & synonyms
40136-96-7DTXSID409605782-((4-(Bis(2-bromopropyl)amino)-2-methoxyphenyl)diazenyl)benzoic acid2-({4-[Bis(2-bromopropyl)amino]-2-methoxyphenyl}diazenyl)benzoic acidRefChem:1060517DTXCID401388427NSC 240423Azobenzene, 4-bis(2-bromopropyl)amino-2'-carboxy-2-methoxy-NSC240423BENZOIC ACID, 2-(4-BIS(2-BROMOPROPYL)AMINO-2-METHOXY)PHENYLAZO-Benzoic acid, 2-[[4-[bis(2-bromopropyl)amino]-2-methoxyphenyl]azo]-NSC-240423
Show more names
2-[[4-[Bis(2-bromopropyl)amino]-2-methoxyphenyl]azo]benzoic acidBenzoic acid, 2-[2-[4-[bis(2-bromopropyl)amino]-2-methoxyphenyl]diazenyl]-
Database identifiers
- CAS
40136-96-7- PubChem CID
- 38404
- DTXSID
DTXSID40960578- Nikkaji
- J41.218J
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 513
Physicochemical properties
- Boiling point
- 623.2 · 623.2±55.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 3.36 · 3.36±0.36(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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