Basic information
- CAS
68337-15-5- Standard SMILES
Oc1ccc(-n2cncn2)cc1- InChIKey
ZOPIBCDDKMAEII-UHFFFAOYSA-N- Molecular formula
- C8H7N3O
- Average molar mass
- 161.16 g/mol
- Monoisotopic mass
- 161.05891184
Overview
structure in first source
Names & identifiers
- Preferred name
- 4-(1,2,4-Triazol-1-yl)phenol
- IUPAC
- 4-(1,2,4-triazol-1-yl)phenol
- English name
- 4-(1,2,4-Triazol-1-yl)phenol
- Molecular formula
- C8H7N3O
- Molecular weight
- 161.16
Names & synonyms
4-(1H-1,2,4-Triazol-1-yl)phenol68337-15-54-(1,2,4-Triazol-1-yl)phenolPhenol, 4-(1H-1,2,4-triazol-1-yl)-589ZAA9B6VDTXSID302184794-TRP compoundRefChem:510463DTXCID00140970269-845-2MFCD000030964-(1,2,4-triazolyl)phenol
Show more names
LABOTEST-BB LT004409274'-(1H-1,2,4-Triazol-1-yl)phenol4-(1,2,4-Triazol-1-yl)phenol, 90%1-(4-HYDROXYPHENYL)1,2,4-TRIAZOLE4-(1,2,4-Triazol-1-yl)phenol, 98+%4'-(1H-1,2,4-Triazol-1-yl)phenol,98%
4-(1,2,4-triazol-1-yl)-phenol4-{[1,2,4]triazol-1-yl}phenolCCG-498374(1H-1,2,4-triazol-1-yl)phenolp-(1H-1,2,4-Triazol-1-yl) phenolSR-01000639267-11-(4-Hydroxyphenyl)-1,2,4-triazole1-(4-hydroxyphenyl)-1h-1,2,4-triazole
Database identifiers
- CAS
68337-15-5- PubChem CID
- 110064
- DTXSID
DTXSID30218479- ChEMBL
CHEMBL3805962
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 50.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 145
Physicochemical properties
- Melting point
- 254 · 254-257 °C
- Boiling point
- 287.45 °C · 287.45°C (rough estimate)
- Density
- 1.2558 · 1.2558 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- solubility
- DMSO (Slightly), Methanol (Slightly, Sonicated)
- form
- Solid
- pka
- 9.09 · 9.09±0.26(Predicted)
- color
- Pale Brown to Light Brown
- BRN
- 608492 · 608492
- InChI
- 1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-6-9-5-10-11/h1-6,12H
- InChIKey
- ZOPIBCDDKMAEII-UHFFFAOYSA-N
- SMILES
- Oc1ccc(cc1)-n2cncn2
- CAS DataBase Reference
- 68337 · 68337-15-5(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
Safety & regulation
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)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-(1H-1,2,4-Triazol-1-yl)phenol can be used for its anti-inflammatory properties.
Suppliers35 total
山东玖玥生物科技有限公司15553333686
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
赛默飞世尔科技（中国）有限公司
Related reactions
34 records
Compound notes
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