Basic information
- CAS
111016-45-6- Standard SMILES
COc1ccc(-c2cn[nH]c2)cc1- InChIKey
ULHLFXBETPFBLH-UHFFFAOYSA-N- Molecular formula
- C10H10N2O
- Average molar mass
- 174.2 g/mol
- Monoisotopic mass
- 174.07931295
Names & identifiers
- Preferred name
- 4-(4-methoxyphenyl)-1H-pyrazole
- IUPAC
- 4-(4-methoxyphenyl)-1H-pyrazole
- English name
- 4-(4-Methoxyphenyl)-1H-pyrazole
- Molecular formula
- C10H10N2O
- Molecular weight
- 174.2
Names & synonyms
4-(4-methoxyphenyl)-1H-pyrazole111016-45-6RefChem:514319845-588-7MFCD03646977SCHEMBL1186757SCHEMBL5386107ULHLFXBETPFBLH-UHFFFAOYSA-NLEA01645AKOS006278377AB15671BS-26467
Show more names
1H-Pyrazole, 4-(4-methoxyphenyl)-
DA-15515G24162EN300-1723690F955552Z1198162998
Database identifiers
- CAS
111016-45-6- PubChem CID
- 3596751
- EC Number
- 845-588-7
- Nikkaji
- J854.802A
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 37.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Melting point
- 211 · 211-213 °C
- Boiling point
- 374.7 · 374.7±35.0 °C(Predicted)
- Density
- 1.159 · 1.159±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 14.45 · 14.45±0.50(Predicted)
- form
- solid
- Appearance
- White to off-white Solid
- InChI
- 1S/C10H10N2O/c1-13-10-4-2-8(3-5-10)9-6-11-12-7-9/h2-7H,1H3,(H,11,12)
- InChIKey
- ULHLFXBETPFBLH-UHFFFAOYSA-N
- SMILES
- COC1=CC=C(C=C1)C2=CNN=C2
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302-H335-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- WGK Germany
- 3 · WGK 3
- HS Code
- 2933199090 · 2933199090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)
Safety data
- wgk
- WGK 3
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H302-H335-H315
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers9 total
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
1 records
Compound notes
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