(1-phenyl-1H-1,2,3-triazol-4-yl)methanol
Basic information
- CAS
103755-58-4- Standard SMILES
OCc1cn(-c2ccccc2)nn1- InChIKey
UBFOXHGJGFQOFV-UHFFFAOYSA-N- Molecular formula
- C9H9N3O
- Average molar mass
- 175.19 g/mol
- Monoisotopic mass
- 175.07456192
Names & identifiers
- Preferred name
- (1-phenyl-1H-1,2,3-triazol-4-yl)methanol
- IUPAC
- (1-phenyltriazol-4-yl)methanol
- English name
- (1-Phenyl-1H-1,2,3-triazol-4-yl)methanol
- Molecular formula
- C9H9N3O
- Molecular weight
- 175.19
Names & synonyms
(1-phenyl-1H-1,2,3-triazol-4-yl)methanol103755-58-4DTXSID20351763RefChem:204660DTXCID50302829828-575-0(1-phenyltriazol-4-yl)methanolMFCD001002141-PHENYL-1H-1,2,3-TRIAZOL-4-YL METHANOLphenyltriazolylmethanol1H-1,2,3-Triazole-4-methanol, 1-phenyl-4-Hydroxymethyl-1-phenyl-1,2,3-triazole
Show more names
1-Phenyl-1H-1,2,3-Triazol-4-yl(1-phenyl-1H-1,2,3-triazole-4-yl)methanol1-Phenyl-1H-1,2,3-triazole-4-methanol, 97%1-phenyl-1hydro-4-methylolyl-1,2,3-triazole
CHEMBL1387909ZINC97704HMS2639N04HMS3360E02F0904-1928AKOS005070358SMR000333363CS-0156123
Database identifiers
- CAS
103755-58-4- PubChem CID
- 708707
- DTXSID
DTXSID20351763- ChEMBL
CHEMBL1387909- EC Number
- 828-575-0
- Nikkaji
- J2.184.753D
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 50.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 159
Physicochemical properties
- Melting point
- 114 · 114-116°C
- Boiling point
- 379.9 · 379.9±34.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 12.96 · 12.96±0.10(Predicted)
- InChI
- InChI=1S/C9H9N3O/c13-7-8-6-12(11-10-8)9-4-2-1-3-5-9/h1-6,13H,7H2
- InChIKey
- UBFOXHGJGFQOFV-UHFFFAOYSA-N
- SMILES
- N1(C2=CC=CC=C2)C=C(CO)N=N1
- CAS DataBase Reference
- 103755 · 103755-58-4(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- HazardClass
- IRRITANT
- HS Code
- 2933998090 · 2933998090
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
3 records
Compound notes
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