Basic information
- CAS
835-64-3- Standard SMILES
Oc1ccccc1-c1nc2ccccc2o1- InChIKey
GHGZVWOTJDLREY-UHFFFAOYSA-N- Molecular formula
- C13H9NO2
- Average molar mass
- 211.22 g/mol
- Monoisotopic mass
- 211.06332853
Overview
2-(1,3-benzoxazol-2-yl)phenol is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a 2-hydroxyphenyl group at position 2. It has a role as a geroprotector. It is a member of phenols and a member of 1,3-benzoxazoles.
Names & identifiers
- Preferred name
- 2-(2-Benzoxazolyl)phenol
- IUPAC
- 2-(1,3-benzoxazol-2-yl)phenol
- English name
- 2-(2-Hydroxyphenyl)benzoxazole
- Molecular formula
- C13H9NO2
- Molecular weight
- 211.22
Names & synonyms
835-64-32-(2-HYDROXYPHENYL)BENZOXAZOLE2-(o-Hydroxyphenyl)benzoxazolePhenol, 2-(2-benzoxazolyl)-2-Benzoxazol-2-ylphenol2-(2-benzoxazolyl)phenolPhenol, o-2-benzoxazolyl-USAF EK-6754NSC 5423CCRIS 7875NSC 403545RG8GW8KSU5
Show more names
HBOusafek-6754TIMTEC-BB SBB0085312-(2-benzoxazolyl)-phenoo-(2-Benzoxazolyl)phenol
EINECS 212-642-0NSC-403545BRN 0173017DTXSID4061200NSC-54234-27-00-02080 (Beilstein Handbook Reference)RefChem:453344DTXCID3048360
Database identifiers
- CAS
835-64-3- PubChem CID
- 13269
- DTXSID
DTXSID4061200- ChEMBL
CHEMBL1650631- ChEBI
CHEBI:180630- UNII
- RG8GW8KSU5
- EC Number
- 212-642-0
- Nikkaji
- J1.920.095G、J2.502.083I、J50.087I
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 246
Physicochemical properties
- Melting point
- 122 · 122-124 °C(lit.)
- Boiling point
- 338 °C · 338 °C(lit.)
- Density
- 1.1868 · 1.1868 (rough estimate)
- refractive index
- 6.71 E-13 · 6.71E-13 (355 nm)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Solubility Insoluble in water; soluble in ethanol
- form
- Solid
- pka
- 8.04 · 8.04(at 25℃)
- color
- Light yellow to Brown
- PH Range
- 0 uorescence · Non0 uorescence (<9.3) to blue-violet 0 uorescence (9.3)
- Major Application
- Electroluminescent devices, sensors, plastic scintillation applications, antitumor agent, antibacterial agent
- InChI
- InChI=1S/C13H9NO2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H
- InChIKey
- GHGZVWOTJDLREY-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=CC=C1C1=NC2=CC=CC=C2O1
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 40 reports by companies from 3 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SJ7520000
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 2-(2-benzoxazolyl)-: ACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers69 total
上海康恩博医药科技有限公司17510465506 · [email protected]
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd
Related reactions
5 records
Compound notes
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