Basic information
- CAS
2702-58-1- Standard SMILES
COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1- InChIKey
POGCCFLNFPIIGW-UHFFFAOYSA-N- Molecular formula
- C8H6N2O6
- Average molar mass
- 226.14 g/mol
- Monoisotopic mass
- 226.02258591
Names & identifiers
- Preferred name
- Methyl 3,5-dinitrobenzoate
- IUPAC
- methyl 3,5-dinitrobenzoate
- English name
- Methyl 3,5-dinitrobenzoate
- Molecular formula
- C8H6N2O6
- Molecular weight
- 226.14
Names & synonyms
Methyl 3,5-dinitrobenzoate2702-58-1Benzoic acid, 3,5-dinitro-, methyl ester3,5-Dinitrobenzoic acid methyl esterDTXSID60871874UB421R8G90NSC 7317NSC-7317EINECS 220-289-9RefChem:814680DTXCID70819489Benzoic acid, 3,5-dinitro-, methyl ester (8CI)
Show more names
Vitamin D2 Impurity 7Deferasirox Impurity 352-methyl-3,5-dinitrobenzoateMethyl 3,5-dinitrobenzoate,99%3,5- twoNitrobenzoic AcidMethyl Ester3,3,5-Dinitrobenzoic acid methyl ester
Benzoic acid, 3,5-dinitro-, methyl ester (8CI)(9CI)220-289-9Methyl3,5-dinitrobenzoateMFCD00017016SCHEMBL418416UNII-UB421R8G90BBL000013STK386186
Database identifiers
- CAS
2702-58-1- PubChem CID
- 222067
- DTXSID
DTXSID60871874- ChEMBL
CHEMBL2252127- UNII
- UB421R8G90
- EC Number
- 220-289-9
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 285
Physicochemical properties
- Melting point
- 107 · 107-109 °C (lit.)
- Boiling point
- 367.74 °C · 367.74°C (rough estimate)
- Density
- 1.6136 · 1.6136 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- Store at room temperature
- form
- powder
- Appearance
- White to off-white Solid
- BRN
- 1252593 · 1252593
- InChI
- 1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3
- InChIKey
- POGCCFLNFPIIGW-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
- CAS DataBase Reference
- 2702 · 2702-58-1(CAS DataBase Reference)
- FDA UNII
- 421 R8G90 · UB421R8G90
- NIST Chemistry Reference
- 3 · Methyl 3,5-dinitrobenzoate(2702-58-1)
- UNSPSC Code
- 41116107 · 41116107
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
Usescleaning productscosmeticsflavors and fragrancesfood and beveragespersonal carepharmaceutical
Suppliers100 total
格林斯柏生物科技（江苏）有限公司0523-87726088 13705266400 · [email protected]
常州帝通化工有限公司+86-0519-88298848 · [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]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Suzhou Victorypharm Co.,Ltd.+86-13916956214 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
衢州明锋化工有限公司0570-3062502 13819002126;13819008176 · [email protected]
Related reactions
20 records
Compound notes
Loading…