CAS 628297-55-2 3-(1-Methyl-1H-pyrazol-5-yl)benzoic acid (HCID 18548847)

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Basic information

CAS: 628297-55-2
Standard SMILES: Cn1nccc1-c1cccc(C(=O)O)c1
InChIKey: OBOMYSVFLSMYLV-UHFFFAOYSA-N
Molecular formula: C11H10N2O2
Average molar mass: 202.21 g/mol
Monoisotopic mass: 202.07422757

Names & identifiers

Preferred name: 3-(1-Methyl-1H-pyrazol-5-yl)benzoic acid
IUPAC: 3-(2-methylpyrazol-3-yl)benzoic acid
English name: 3-(1-Methyl-1H-pyrazol-5-yl)benzoic acid
Molecular formula: C11H10N2O2
Molecular weight: 202.21

Names & synonyms

3-(1-Methyl-1H-pyrazol-5-yl)benzoic acid628297-55-2DTXSID10595018RefChem:273222DTXCID20545781630-082-93-(2-methylpyrazol-3-yl)benzoic acidMFCD097023983-(1-Methyl-5-pyrazolyl)benzoic Acid3-(1-Methyl-1H-pyrazol-5-yl)benzoicacidSCHEMBL940183SCHEMBL30740531

Show more names

5-(3-Carboxyphenyl)-1-methyl-1H-pyrazole3-(1-Methyl-1H-pyrazol-5-yl)benzoicacid97%Benzoic acid, 3-(1-methyl-1H-pyrazol-5-yl)-3-(1-Methyl-1H-pyrazol-5-yl)benzoic acid 97%

OBOMYSVFLSMYLV-UHFFFAOYSA-NSBB092923AKOS0131543183-(1-methylpyrazol-5-yl)benzoic acidDS-2429FS-3666DB-073202Benzoicacid,3-(1-methyl-1H-pyrazol-5-yl)-

Database identifiers

CAS: 628297-55-2
PubChem CID: 18548847
DTXSID: DTXSID10595018
EC Number: 630-082-9

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 245

Physicochemical properties

Melting point: 138.5 °C · 138.5 °C
Boiling point: 419.6 · 419.6±28.0 °C(Predicted)
Density: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.12 · 4.12±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335-H412
Precautionary statements: 261 · P261-P273-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
Hazard Note: Harmful
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, P317, 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.