Methyl 4-(1H-pyrazol-1-yl)benzoate

HCID 972639
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Basic information

CAS
400750-29-0
Standard SMILES
COC(=O)c1ccc(-n2cccn2)cc1
InChIKey
AGOPDJQWCXROJG-UHFFFAOYSA-N
Molecular formula
C11H10N2O2
Average molar mass
202.21 g/mol
Monoisotopic mass
202.07422756

Names & identifiers

Preferred name
Methyl 4-(1H-pyrazol-1-yl)benzoate
IUPAC
methyl 4-pyrazol-1-ylbenzoate
English name
Methyl 4-(1H-pyrazol-1-yl)benzoate
Molecular formula
C11H10N2O2
Molecular weight
202.21

Names & synonyms

Methyl 4-(1H-pyrazol-1-yl)benzoate400750-29-0methyl 4-pyrazol-1-ylbenzoateMethyl 4-(1H-pyrazol-1-yl)benzenecarboxylateMFCD01821225methyl 4-(1-pyrazolyl)benzoateMethyl4-(1H-pyrazol-1-yl)benzoatemethyl 4-pyrazolylbenzoateSCHEMBL62700DTXSID90359574AGOPDJQWCXROJG-UHFFFAOYSA-NHMS1595N14
Show more names
Methyl 4-(pyrazol-1-yl)benzoateBenzoic acid, 4-(1H-pyrazol-1-yl)-, methyl ester
SBB092938AKOS002310329EA-0702SY046051DB-297968ST50767735F441405Z66462847

Database identifiers

CAS
400750-29-0
PubChem CID
972639
DTXSID
DTXSID90359574

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
44.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
15

Physicochemical properties

Melting point
119 · 119~121℃
Boiling point
319.3 · 319.3±25.0 °C(Predicted)
Density
1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
pka
-0.36 · -0.36±0.10(Predicted)
Appearance
White to off-white Solid

Safety & regulation

Safety data

hs_code
2933199090
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Suppliers30 total

郑州汇聚化工有限公司13393710386 · [email protected]
安徽勇晟医药科技有限公司181-3307-5798 18017383231 · [email protected]
廊坊凯美科思生物科技有限公司15901279280; 15901279280 · [email protected]
广州市瑞泰化工有限公司18344585702
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]

Related reactions

7 records
New reaction record

Compound notes

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