4-Chloro-5-methyl-2-(1H-pyrazol-3-yl)phenol
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Basic information
- CAS
206986-84-7- Standard SMILES
Cc1cc(O)c(-c2ccn[nH]2)cc1Cl- InChIKey
ZACPHJJGWLADHD-UHFFFAOYSA-N- Molecular formula
- C10H9ClN2O
- Average molar mass
- 208.64 g/mol
- Monoisotopic mass
- 208.0403406
Names & identifiers
- Preferred name
- 4-Chloro-5-methyl-2-(1H-pyrazol-3-yl)phenol
- IUPAC
- 4-chloro-5-methyl-2-(1H-pyrazol-5-yl)phenol
- English name
- 4-Chloro-5-methyl-2-(1H-pyrazol-5-yl)phenol
- Molecular formula
- C10H9ClN2O
- Molecular weight
- 208.64
Names & synonyms
206986-84-74-Chloro-5-Methyl-2-(1H-Pyrazol-3-Yl)PhenolRefChem:2917694-chloro-5-methyl-2-(1H-pyrazol-5-yl)phenolPhenol, 4-chloro-5-methyl-2-(1H-pyrazol-3-yl)-DTXSID60425210MFCD03863147AKOS024370897(6E)-4-chloro-6-(1,2-dihydropyrazol-3-ylidene)-3-methylcyclohexa-2,4-dien-1-one4-chloro-5-methyl-2-pyrazol-3-ylphenolST51006891AK-198/09785001
Show more names
ZACPHJJGWLADHD-UHFFFAOYSA-NJRH-02005, 4-Chloro-5-methyl-2-(1H-pyrazol-5-yl)phenol, 97%
4-Chloro-6-(1,2-dihydro-3H-pyrazol-3-ylidene)-3-methylcyclohexa-2,4-dien-1-one
Database identifiers
- CAS
206986-84-7- PubChem CID
- 736169
- DTXSID
DTXSID60425210
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 48.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- Melting point
- 162 °C · 162 °C(Solv: ethanol (64-17-5))
- Boiling point
- 413.7 · 413.7±40.0 °C(Predicted)
- Density
- 1.364 · 1.364±0.06 g/cm3(Predicted)
- pka
- 8.56 · 8.56±0.48(Predicted)
- form
- solid
- InChI
- 1S/C10H9ClN2O/c1-6-4-10(14)7(5-8(6)11)9-2-3-12-13-9/h2-5,14H,1H3,(H,12,13)
- InChIKey
- ZACPHJJGWLADHD-UHFFFAOYSA-N
- UNSPSC Code
- 12352101 · 12352101
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P332+P313-P337+P313-P362+P364
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 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
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P332+P313-P337+P313-P362+P364
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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