Basic information
- CAS
401647-24-3- Standard SMILES
O=C(O)c1cnn(Cc2ccccc2)c1- InChIKey
KGDOHXYALMXHLF-UHFFFAOYSA-N- Molecular formula
- C11H10N2O2
- Average molar mass
- 202.21 g/mol
- Monoisotopic mass
- 202.07422757
Names & identifiers
- Preferred name
- 1-Benzyl-1H-pyrazole-4-carboxylic acid
- IUPAC
- 1-benzylpyrazole-4-carboxylic acid
- English name
- 1-Benzyl-1H-pyrazole-4-carboxylic acid
- Molecular formula
- C11H10N2O2
- Molecular weight
- 202.21
Names & synonyms
1-Benzyl-1H-pyrazole-4-carboxylic acid401647-24-3DTXSID80424341RefChem:227920DTXCID10375175800-584-41-benzylpyrazole-4-carboxylic acidMFCD05864591W3USCHEMBL553830KGDOHXYALMXHLF-UHFFFAOYSA-NALBB-000150
Show more names
AKOS B024488TIMTEC-BB SBB009665CHEMBRDG-BB 4001671ART-CHEM-BB B024488ASINEX-REAG BAS 087665891-benzypyrazole-4-carboxylic acid1-benzyl-1H-pyrazole-4-carboxyl acid1-Benzyl-1H-pyrazol-4-carboxylic acid
1-Benzyl pyrazole 4-carboxylic acidBBL016269SBB009665STK350146AKOS000206940AS-5724BP-11209SY079436
Database identifiers
- CAS
401647-24-3- PubChem CID
- 6483876
- DTXSID
DTXSID80424341- EC Number
- 800-584-4
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- Appearance
- White to off-white Solid
- InChI
- 1S/C11H10N2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15)
- InChIKey
- KGDOHXYALMXHLF-UHFFFAOYSA-N
- SMILES
- [n]2(ncc(c2)C(=O)O)Cc1ccccc1
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- HS Code
- 2933199090 · 2933199090
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
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers54 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
南京药石科技股份有限公司025-86918202 4000255188 · [email protected]
长沙麓兴生物科技有限公司
Related reactions
13 records
Compound notes
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