Basic information
- CAS
68287-72-9- Standard SMILES
O=C(c1cnn(-c2ccccc2)c1)c1cc(Br)ccc1O- InChIKey
MPZOVJOEZZCBKJ-UHFFFAOYSA-N- Molecular formula
- C16H11BrN2O2
- Average molar mass
- 343.17 g/mol
- Monoisotopic mass
- 342.00039
Names & identifiers
- Preferred name
- (5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)ketone
- IUPAC
- (5-bromo-2-hydroxyphenyl)-(1-phenylpyrazol-4-yl)methanone
- English name
- (5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H&
- Molecular formula
- C16H11BrN2O2
- Molecular weight
- 343.17
Names & synonyms
(5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)ketoneRefChem:403842623-143-668287-72-9(5-bromo-2-hydroxyphenyl)(1-phenyl-1h-pyrazol-4-yl)methanone(5-bromo-2-hydroxyphenyl)-(1-phenylpyrazol-4-yl)methanoneMFCD020932635-bromo-2-hydroxyphenyl 1-phenylpyrazol-4-yl ketoneMLS001359928SCHEMBL1993758CHEMBL1730349DTXSID80350954
Show more names
(5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H&Methanone, (5-bromo-2-hydroxyphenyl)(1-phenyl-1H-pyrazol-4-yl)-
(5-bromo-2-hydroxyphenyl)-(1-phenyl-1h-pyrazol-4-yl)ketoneHMS3062O13SBB001392AKOS000275928SMR001224339ST080591CS-0357282G84280
Database identifiers
- CAS
68287-72-9- PubChem CID
- 688693
- DTXSID
DTXSID80350954- ChEMBL
CHEMBL1730349
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 373
Physicochemical properties
- Melting point
- 143 · 143-148 °C(lit.)
- InChI
- 1S/C16H11BrN2O2/c17-12-6-7-15(20)14(8-12)16(21)11-9-18-19(10-11)13-4-2-1-3-5-13/h1-10,20H
- InChIKey
- MPZOVJOEZZCBKJ-UHFFFAOYSA-N
- SMILES
- Oc1ccc(Br)cc1C(=O)c2cnn(c2)-c3ccccc3
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses(5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)ketone has been identified as one of the major compound present in the methanolic extract of Rhizophora apiculata by LC/MS analysis.
General Description(5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)ketone has been identified as one of the major compound present in the methanolic extract of Rhizophora apiculata by LC/MS analysis.
Suppliers7 total
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
Related reactions
6 records
Compound notes
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