Basic information
- CAS
20876-37-3- Standard SMILES
Cc1c(OCc2ccccc2)cccc1[N+](=O)[O-]- InChIKey
PBSZHNXXFIYDBU-UHFFFAOYSA-N- Molecular formula
- C14H13NO3
- Average molar mass
- 243.26 g/mol
- Monoisotopic mass
- 243.08954328
Names & identifiers
- Preferred name
- 1-(Benzyloxy)-2-methyl-3-nitrobenzene
- IUPAC
- 2-methyl-1-nitro-3-phenylmethoxybenzene
- English name
- 1-(Benzyloxy)-2-methyl-3-nitrobenzene
- Molecular formula
- C14H13NO3
- Molecular weight
- 243.26
Names & synonyms
20876-37-31-Benzyloxy-2-methyl-3-nitrobenzene1-(Benzyloxy)-2-methyl-3-nitrobenzene2-methyl-1-nitro-3-phenylmethoxybenzene2-benzyloxy-6-nitrotolueneBenzene, 2-methyl-1-nitro-3-(phenylmethoxy)-MFCD001006526-Benzyloxy-2-nitrotolueneNSC158558Maybridge1_002032Oprea1_104390SCHEMBL1141905
Show more names
O2NC6H3(CH3)OCH2C6H5BENZYL 3-NITRO-O-TOLYL ETHER3-NITRO-2-METHYL PHENOL BENZYL ETHER1-methyl-3-nitro-2-phenylmethoxybenzene1-(Benzyloxy)-2-methyl-3-nitrobenzene ISO 9001：2015 REACH
SCHEMBL29502951HMS547E08DTXSID00303487PBSZHNXXFIYDBU-UHFFFAOYSA-N1-benzyloxy-2-methyl-3-nitro-benzeneAKOS015839411CCG-235236DS-0847
Database identifiers
- CAS
20876-37-3- PubChem CID
- 292648
- DTXSID
DTXSID00303487- Nikkaji
- J31.993G
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 271
Physicochemical properties
- Melting point
- 60 · 60-63 °C (lit.)
- Boiling point
- 170 · 170-176 °C(Press: 0.8 Torr)
- Density
- 1.202 · 1.202±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Powder
- color
- Yellow to pale brown
- InChI
- 1S/C14H13NO3/c1-11-13(15(16)17)8-5-9-14(11)18-10-12-6-3-2-4-7-12/h2-9H,10H2,1H3
- InChIKey
- PBSZHNXXFIYDBU-UHFFFAOYSA-N
- SMILES
- Cc1c(OCc2ccccc2)cccc1[N+]([O-])=O
- CAS DataBase Reference
- 20876 · 20876-37-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
Safety & regulation
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29093090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Applications
Uses1-Benzyloxy-2-methyl-3-nitrobenzene may be used in the preparation of 1-[2-[2-(benzyloxy)-6-nitrophenyl]vinyl]pyrrolidine and 4-(benzyloxy)-1H-indole.
General Description1-Benzyloxy-2-methyl-3-nitrobenzene may be used in the preparation of 1-[2-[2-(benzyloxy)-6-nitrophenyl]vinyl]pyrrolidine and 4-(benzyloxy)-1H-indole.
Upstream & downstream products
Upstream raw materials
Suppliers72 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司
Related reactions
2 records
Compound notes
Loading…