2-Bromo-6-chloro-9H-purine
Basic information
- CAS
500797-85-3- Standard SMILES
Clc1nc(Br)nc2nc[nH]c12- InChIKey
VLGHYTLGJNPTEN-UHFFFAOYSA-N- Molecular formula
- C5H2BrClN4
- Average molar mass
- 233.45 g/mol
- Monoisotopic mass
- 231.91514
Names & identifiers
- Preferred name
- 2-Bromo-6-chloro-9H-purine
- IUPAC
- 2-bromo-6-chloro-7H-purine
- English name
- 2-Bromo-6-chloro-9H-purine
- Molecular formula
- C5H2BrClN4
- Molecular weight
- 233.45
Names & synonyms
2-bromo-6-chloro-9h-purineRefChem:466992810-171-0500797-85-32-bromo-6-chloro-7H-purine2-BROMO-6-CHLORO-PURINE2-bromo-6-chloropurine2-bromo-6-chloro-1H-purineSCHEMBL2997391SCHEMBL2997392VLGHYTLGJNPTEN-UHFFFAOYSA-NMFCD23098996
Show more names
9H-Purine, 2-bromo-6-chloro-
AKOS027322115DB01706PD039257SY310083DB-251390NS00071279C90301F805035
Database identifiers
- CAS
500797-85-3- PubChem CID
- 5287744
- EC Number
- 810-171-0
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 54.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 157
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 569.7 · 569.7±53.0 °C(Predicted)
- Density
- 2.128 · 2.128±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C, · -20°C, sealed storage, away from moisture
- pka
- 8.11 · 8.11±0.10(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Suppliers
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Related reactions
2 records
Compound notes
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