Basic information
- CAS
20357-24-8- Standard SMILES
COc1ccc([N+](=O)[O-])c(C=O)c1- InChIKey
BNTDDWPHSMILHQ-UHFFFAOYSA-N- Molecular formula
- C8H7NO4
- Average molar mass
- 181.15 g/mol
- Monoisotopic mass
- 181.0375077
Names & identifiers
- Preferred name
- 5-Methoxy-2-nitrobenzaldehyde
- IUPAC
- 5-methoxy-2-nitrobenzaldehyde
- English name
- 5-Methoxy-2-nitrobenzaldehyde
- Molecular formula
- C8H7NO4
- Molecular weight
- 181.15
Names & synonyms
5-Methoxy-2-nitrobenzaldehydeDTXSID70282255RefChem:536663DTXCID70233409800-835-820357-24-8Benzaldehyde, 5-methoxy-2-nitro-5-methoxy-2-nitro-benzaldehydeMFCD004564985-methoxy-2-nitrobezaldehyde3-methoxy-6-nitrobenzaldehydeAKOS006222480
Show more names
m-Anisaldehyde, 6-nitro-N-(3-bromo-7-fluoro-9H-fluoren-2-yl)acetamide5-Methoxy-2-nitrobenzaldehyde ISO 9001：2015 REACH2-Formyl-4-methoxynitrobenzene, 3-Formyl-4-nitroanisole
SY025394EN300-304043AE-508/43282366Z12016201372-nitro-5-methoxybenzaldehydeNSC25207SCHEMBL1161468SCHEMBL5158510
Database identifiers
- CAS
20357-24-8- PubChem CID
- 230371
- DTXSID
DTXSID70282255- EC Number
- 800-835-8
- Nikkaji
- J1.570.018A
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 201
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 83 °C · 83 °C
- Boiling point
- 354.7 · 354.7±27.0 °C(Predicted)
- Density
- 1.322 · 1.322±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- crystalline solid
- color
- Yellow
- InChI
- InChI=1S/C8H7NO4/c1-13-7-2-3-8(9(11)12)6(4-7)5-10/h2-5H,1H3
- InChIKey
- BNTDDWPHSMILHQ-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC(OC)=CC=C1[N+]([O-])=O
- CAS DataBase Reference
- 20357 · 20357-24-8(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
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 3 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
- wgk
- WGK 3
- hs_code
- 2912490090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
Uses5-Methoxy-2-nitrobenzaldehyde is a starting material used to synthesize a novel class of cis-locked combretastatins named combretabenzodiazepines which shows cytotoxic and antitubulin activity.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers87 total
上海康恩博医药科技有限公司17510465506 · [email protected]
Related reactions
42 records
Compound notes
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