Basic information
- CAS
606-31-5- Standard SMILES
O=Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]- InChIKey
WHFZQNNDIJKLIO-UHFFFAOYSA-N- Molecular formula
- C7H4N2O5
- Average molar mass
- 196.12 g/mol
- Monoisotopic mass
- 196.01202123
Names & identifiers
- Preferred name
- 2,6-Dinitrobenzaldehyde
- IUPAC
- 2,6-dinitrobenzaldehyde
- English name
- 2,6-Dinitrobenzaldehyde
- Molecular formula
- C7H4N2O5
- Molecular weight
- 196.12
Names & synonyms
2,6-Dinitrobenzaldehyde606-31-5Benzaldehyde, 2,6-dinitro-DTXSID90209404RefChem:4457732,6-DNBADTXCID70131895210-113-926-DinitrobenzaldehydeMFCD00007133CCRIS 3033EINECS 210-113-9
Show more names
2,6-dinitro-benzaldehydformic acid butan-2-yl ester
BRN 2113951VBP7VZV7FD4-07-00-00611 (Beilstein Handbook Reference)SCHEMBL272154SCHEMBL57808872,6-Dinitrobenzaldehyde, 98%AKOS015889047AKOS015995504
Database identifiers
- CAS
606-31-5- PubChem CID
- 69073
- DTXSID
DTXSID90209404- UNII
- VBP7VZV7FD
- EC Number
- 210-113-9
- Nikkaji
- J134.824H
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 234
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
Physical DescriptionFine deep yellow crystals; [MSDSonline]
Physicochemical properties
- Melting point
- 120 · 120-122 °C (lit.)
- Boiling point
- 363.2 · 363.2±32.0 °C(Predicted)
- Density
- 1.571 · 1.571±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- BRN
- 2113951 · 2113951
- InChI
- 1S/C7H4N2O5/c10-4-5-6(8(11)12)2-1-3-7(5)9(13)14/h1-4H
- InChIKey
- WHFZQNNDIJKLIO-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1c(cccc1[N+]([O-])=O)[N+]([O-])=O
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352100 · 12352100
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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 9
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- CU5957500
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
Uses2,6-Dinitrobenzaldehyde was used in the synthesis of free base tetrakis(2,6-dinitrophenyl) porphyrin.
General Description2,6-Dinitrobenzaldehyde is the major intermediate formed by the combined ozonation of 2,6-dinitrotoluene with hydrogen peroxide and UV radiation.
Upstream & downstream products
Downstream products
Suppliers35 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Related reactions
9 records
Compound notes
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