Basic information
- CAS
2176-45-6- Standard SMILES
c1ccc(Oc2cccnc2)cc1- InChIKey
KDGUIKPOZGYLQJ-UHFFFAOYSA-N- Molecular formula
- C11H9NO
- Average molar mass
- 171.19 g/mol
- Monoisotopic mass
- 171.06841391
Names & identifiers
- Preferred name
- 3-Phenoxypyridine
- IUPAC
- 3-phenoxypyridine
- English name
- 3-Phenoxypyridine
- Molecular formula
- C11H9NO
- Molecular weight
- 171.2
Names & synonyms
3-PhenoxypyridinePyridine, 3-phenoxy-CI 844BJ5L85N23PUNII-BJ5L85N23PCI-844 FREE BASE3-PYRIDINYL PHENYL ETHERDTXSID00176158RefChem:95302DTXCID4098649KDGUIKPOZGYLQJ-UHFFFAOYSA-N2176-45-6
Show more names
3-PHENOXYPYRIDINE AND MONOSULFATE
MFCD00234704CI-844SCHEMBL78141SCHEMBL328754SCHEMBL445708SCHEMBL694392SCHEMBL919761CHEMBL333133
Database identifiers
- CAS
2176-45-6- PubChem CID
- 200510
- DTXSID
DTXSID00176158- ChEMBL
CHEMBL333133- UNII
- BJ5L85N23P
- Nikkaji
- J1.993.813A
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 22.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 143
Physicochemical properties
- Boiling point
- 147 · 147-149 °C
- Density
- 1.117 · 1.117±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.35 · 4.35±0.10(Predicted)
- form
- solid
- Appearance
- Colorless to light yellow Liquid
- InChI
- 1S/C11H9NO/c1-2-5-10(6-3-1)13-11-7-4-8-12-9-11/h1-9H
- InChIKey
- KDGUIKPOZGYLQJ-UHFFFAOYSA-N
- SMILES
- C1(OC2=CN=CC=C2)=CC=CC=C1
- FDA UNII
- 5 L85N23P · BJ5L85N23P
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Toxicity
- mouse,LD50,oral,400mg/kg (400mg/kg),United States Patent Document. Vol. #4859663,
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H332-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers38 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海拓磊化学试剂有限公司86-021-50318510
Related reactions
117 records
Compound notes
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