3-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid
Basic information
- CAS
204188-85-2- Standard SMILES
O=C(O)C(Cc1ccccc1)n1cnnn1- InChIKey
CJFZFWRBAQCHFO-UHFFFAOYSA-N- Molecular formula
- C10H10N4O2
- Average molar mass
- 218.21 g/mol
- Monoisotopic mass
- 218.08037557
Names & identifiers
- Preferred name
- 3-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid
- IUPAC
- 3-phenyl-2-(tetrazol-1-yl)propanoic acid
- English name
- 3-Phenyl-2-(1H-tetrazol-1-yl)propanoic acid
- Molecular formula
- C10H10N4O2
- Molecular weight
- 218.21
Names & synonyms
3-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)propanoic acidRefChem:504847888-429-7204188-85-23-phenyl-2-(1H-tetrazol-1-yl)propanoic acid3-Phenyl-2-tetrazol-1-yl-propionic acid3-phenyl-2-(tetrazol-1-yl)propanoic acidMFCD018583901H-Tetrazole-1-acetic acid, alpha-(phenylmethyl)-3-phenyl-2-(1,2,3,4-tetrazol-1-yl)propanoic acid3-phenyl-2-(1,2,3,4-tetraazolyl)propanoic acidMLS000080834
Show more names
Albb-005593AKOS B021918ART-CHEM-BB B021918TIMTEC-BB SBB009575CHEMBRDG-BB 4009247ASINEX-REAG BAS 101489321H-Tetrazole-1-acetic acid, α-(phenylmethyl)-
Oprea1_072042CHEMBL1445931SCHEMBL18496477DTXSID60349720HMS1624M13HMS2348J18SBB009575STK347868
Database identifiers
- CAS
204188-85-2- PubChem CID
- 658345
- DTXSID
DTXSID60349720- ChEMBL
CHEMBL1445931- EC Number
- 888-429-7
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 243
Physicochemical properties
- Boiling point
- 436.9 · 436.9±55.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 2.61 · 2.61±0.10(Predicted)
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 22
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
Related reactions
1 records
Compound notes
Loading…