5-Amino-3-(4-bromophenyl)-1H-pyrazole
Basic information
- CAS
78583-82-1- Standard SMILES
Nc1cc(-c2ccc(Br)cc2)[nH]n1- InChIKey
FTCWIBNIYIEHDT-UHFFFAOYSA-N- Molecular formula
- C9H8BrN3
- Average molar mass
- 238.08 g/mol
- Monoisotopic mass
- 236.99016
Names & identifiers
- Preferred name
- 5-Amino-3-(4-bromophenyl)-1H-pyrazole
- IUPAC
- 5-(4-bromophenyl)-1H-pyrazol-3-amine
- English name
- 5-(4-Bromophenyl)-2H-pyrazol-3-ylamine
- Molecular formula
- C9H8BrN3
- Molecular weight
- 238.08
Names & synonyms
5-(4-bromophenyl)-1H-pyrazol-3-amine5-Amino-3-(4-bromophenyl)-1H-pyrazoleRefChem:532238625-366-478583-82-13-(4-bromophenyl)-1H-pyrazol-5-amine5-(4-Bromophenyl)-2H-pyrazol-3-ylamine5-Amino-3-(4-bromophenyl)pyrazole3-Amino-5-(4-bromophenyl)-1H-pyrazoleMFCD00558911MLS0001058381H-Pyrazole, 3-amino-
Show more names
SALOR-INT L317861-1EA1H-Pyrazol-3-amine, 5-(4-bromophenyl)-3-(4-Bromophenyl)-1H-pyrazol-5-amine, 5-(4-Bromophenyl)-2H-pyrazol-3-amine
DTXSID30354740HMS2560C10ZINC46743323-(4-bromophenyl)pyrazole-5-ylamine3-amino-5-(4'-bromophenyl)pyrazoleAKOS000185321AKOS001476097AB06452
Database identifiers
- CAS
78583-82-1- PubChem CID
- 780878
- DTXSID
DTXSID30354740- ChEMBL
CHEMBL1374049- EC Number
- 625-366-4
- Nikkaji
- J884.053I、J902.236H
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 54.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 168
Physicochemical properties
- Melting point
- 172 · 172-176 °C (lit.)
- Boiling point
- 485.1 · 485.1±35.0 °C(Predicted)
- Density
- 1.645 · 1.645±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 14.08 · 14.08±0.10(Predicted)
- form
- solid
- Appearance
- Light yellow to light brown Solid
- InChI
- 1S/C9H8BrN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
- InChIKey
- FTCWIBNIYIEHDT-UHFFFAOYSA-N
- SMILES
- Nc1cc(n[nH]1)-c2ccc(Br)cc2
- CAS DataBase Reference
- 78583 · 78583-82-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
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 (97.8%): 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)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 2933199090
- risk_code
- 22-37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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