Basic information
- CAS
16034-49-4- Standard SMILES
Cc1cc(C)n(CC(=O)O)n1- InChIKey
JYSWEDYPQJOEPO-UHFFFAOYSA-N- Molecular formula
- C7H10N2O2
- Average molar mass
- 154.17 g/mol
- Monoisotopic mass
- 154.07422756
Names & identifiers
- Preferred name
- (3,5-Dimethyl-1H-pyrazol-1-yl)acetic acid
- IUPAC
- 2-(3,5-dimethylpyrazol-1-yl)acetic acid
- English name
- (3,5-Dimethyl-pyrazol-1-yl)-acetic acid
- Molecular formula
- C7H10N2O2
- Molecular weight
- 154.17
Names & synonyms
(3,5-Dimethyl-1H-pyrazol-1-yl)acetic acid3,5-DIMETHYL-1H-PYRAZOLE-1-ACETIC ACIDRefChem:399389664-304-016034-49-4(3,5-Dimethyl-pyrazol-1-yl)-acetic acid2-(3,5-Dimethyl-1H-Pyrazol-1-Yl)Acetic Acid1h-pyrazole-1-acetic acid, 3,5-dimethyl-2-(3,5-dimethylpyrazol-1-yl)acetic acidMFCD00297249(3,5-Dimethyl-1-pyrazolyl)acetic Acid(3,5-dimethyl-pyrazol-1-yl)acetic acid
Show more names
AKOS B003362AKOS AU36-M95AKOS BBS-00005857CHEMBRDG-BB 4400183IFLAB-BB F0452-6137ART-CHEM-BB B003362TIMTEC-BB SBB0069992-(3,5-dimethyl-1-pyrazolyl)acetate3,5-Dimethyl-1H-pyrazole-1-aceticaci
Acetic acid, 2-(3,5-dimethyl-1-pyrazolyl)-F0452-6137(3,5-dimethylpyrazol-1-yl)acetic acid2-(3,5-dimethylpyrazolyl)acetic acidSMR000013450ChemDiv2_0031612-(3,5-dimethyl-1H-pyrazol-1-yl)aceticacidMLS000032408
Database identifiers
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 161
Physicochemical properties
- Melting point
- 186 · 186-192°C
- Boiling point
- 120 · 120-127 °C(Press: 14 Torr)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- paste
- pka
- 2.57 · 2.57±0.10(Predicted)
- Appearance
- Yellow to brown Solid
- InChI
- 1S/C7H10N2O2/c1-5-3-6(2)9(8-5)4-7(10)11/h3H,4H2,1-2H3,(H,10,11)
- InChIKey
- JYSWEDYPQJOEPO-UHFFFAOYSA-N
- SMILES
- Cc1cc(C)n(CC(O)=O)n1
- CAS DataBase Reference
- 16034 · 16034-49-4(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.7%)
Safety data
- wgk
- 3
- hs_code
- 2933199090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers59 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Aladdin Scientific[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海恩诺生物科技有限公司+86 (21) 6435-5022
上海相辉医药科技有限公司13761987713 · [email protected]
郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
Related reactions
12 records
Compound notes
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