Basic information
- CAS
80866-88-2- Standard SMILES
COc1cc(CO)ccc1[N+](=O)[O-]- InChIKey
AADYWCBPJZAJNU-UHFFFAOYSA-N- Molecular formula
- C8H9NO4
- Average molar mass
- 183.16 g/mol
- Monoisotopic mass
- 183.05315777
Names & identifiers
- Preferred name
- 3-Methoxy-4-nitrobenzyl alcohol
- IUPAC
- (3-methoxy-4-nitrophenyl)methanol
- English name
- 3-Methoxy-4-nitrobenzyl alcohol
- Molecular formula
- C8H9NO4
- Molecular weight
- 183.16
Names & synonyms
80866-88-23-Methoxy-4-nitrobenzyl alcoholEINECS 279-593-5RefChem:503145279-593-5(3-Methoxy-4-nitrophenyl)methanolBenzenemethanol, 3-methoxy-4-nitro-MFCD00007098Benzyl alcohol, 3-methoxy-4-nitro-SCHEMBL704754DTXSID701001599CS-W017062
Show more names
3-Methoxy-4-nitrobenzenemethanol3-Methoxy-4-nitrobenzyl alcohol 99%
GS-55633-Methoxy-4-nitrobenzyl alcohol, 99%EN300-1559543-Methoxy-4-nitrobenzylalcohol4-nitro-3-methoxybenzyl alcoholSCHEMBL16952973SCHEMBL18138414SCHEMBL29750606
Database identifiers
- CAS
80866-88-2- PubChem CID
- 602961
- DTXSID
DTXSID701001599- EC Number
- 279-593-5
- Nikkaji
- J236.380A
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Melting point
- 95 · 95-97 °C (lit.)
- Boiling point
- 367.3 · 367.3±27.0 °C(Predicted)
- Density
- 1.316 · 1.316±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- woolen crystalline needles
- pka
- 13.43 · 13.43±0.10(Predicted)
- color
- Tan
- InChI
- 1S/C8H9NO4/c1-13-8-4-6(5-10)2-3-7(8)9(11)12/h2-4,10H,5H2,1H3
- InChIKey
- AADYWCBPJZAJNU-UHFFFAOYSA-N
- SMILES
- COc1cc(CO)ccc1[N+]([O-])=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-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.
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
- hs_code
- 2906290090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- 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-P305+P351+P338
Chemistry & industry
Applications
Uses3-Methoxy-4-nitrobenzyl alcohol was used in the synthesis of:3-methoxy-4-nitrobenzyl azidenew aryl azides, (Z)-1-(3′-azido-4′-methoxyphenyl)-2-(3″,4″,5″-trimethoxyphenyl)ethane and (Z)-1-(4′-azido-3′-methoxyphenyl)-2-(3″,4″,5″-trimethoxyphenyl)ethane, potentially useful photoaffinity labeling reagents for tubulin3-methoxy-4-nitrobenzaldehyde via oxidation4-[3-(2-methylphenyl)ureido]-3-methoxybenzylchloride, required for syntheses of trifluoromethyl-substituted hydantoins
Upstream & downstream products
Downstream products
Suppliers42 total
上海康恩博医药科技有限公司17510465506 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
Related reactions
38 records
Compound notes
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