Basic information
- CAS
6313-37-7- Standard SMILES
COc1cc([N+](=O)[O-])c(OC)cc1N- InChIKey
ZTQGTYFYOODGOQ-UHFFFAOYSA-N- Molecular formula
- C8H10N2O4
- Average molar mass
- 198.18 g/mol
- Monoisotopic mass
- 198.0640568
Names & identifiers
- Preferred name
- 2,5-Dimethoxy-4-nitroaniline
- IUPAC
- 2,5-dimethoxy-4-nitroaniline
- English name
- 2,5-Dimethoxy-4-nitroaniline
- Molecular formula
- C8H10N2O4
- Molecular weight
- 198.18
Names & synonyms
2,5-Dimethoxy-4-nitroaniline6313-37-7Benzenamine, 2,5-dimethoxy-4-nitro-H2HYL98VB6NSC-398682,5-DIMETHOXY-4-NITROBENZENAMINEDTXSID30642231-AMINO-2,5-DIMETHOXY-4-NITROBENZENERefChem:82900DTXCID7043667228-640-8InChI=1/C8H10N2O4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,9H2,1-2H
Show more names
TIMTEC-BB SBB0003712,5-Dimethoxy-4-nitroaniline>2,5-dimethoxy-4-nitro-benzenamin2,5-DIMETHOXY-4-NITROANILINE, 98+%2,5-Dimethoxy-4-nitroaniline ISO 9001：2015 REACH
ZTQGTYFYOODGOQ-UHFFFAOYSA-N3,6-Dimethoxy-4-nitroanilineMFCD00007361Aniline, 2,5-dimethoxy-4-nitro-2.5-Dimethoxy-4-nitroaniline2,5-dimethoxy-4-nitrophenylamineNSC39868Aniline,5-dimethoxy-4-nitro-
Database identifiers
- CAS
6313-37-7- PubChem CID
- 80581
- DTXSID
DTXSID3064223- UNII
- H2HYL98VB6
- EC Number
- 228-640-8
- Nikkaji
- J60.160H
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 90.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 206
Physicochemical properties
- Melting point
- 152 · 152-155 °C (lit.)
- Boiling point
- 335.48 °C · 335.48°C (rough estimate)
- Density
- 1.3764 · 1.3764 (rough estimate)
- refractive index
- 1.618 · 1.6180 (estimate)
- pka
- 0.6 · 0.60±0.14(Predicted)
- form
- Granular Crystalline Powder
- color
- Dark khaki
- InChI
- 1S/C8H10N2O4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,9H2,1-2H3
- InChIKey
- ZTQGTYFYOODGOQ-UHFFFAOYSA-N
- SMILES
- COc1cc(c(OC)cc1N)[N+]([O-])=O
- CAS DataBase Reference
- 6313 · 6313-37-7(CAS DataBase Reference)
- FDA UNII
- 2 HYL98VB6 · H2HYL98VB6
- EPA Substance Registry System
- 2 · Benzenamine, 2,5-dimethoxy-4-nitro- (6313-37-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
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
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29221985
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36-36/37
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 Oral
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 2,5-dimethoxy-4-nitro-: ACTIVE
Applications
Uses2,5-Dimethoxy-4-nitroaniline was used in screening of enzyme arylamine N-acetyltransferase isolated from Bacillus cereus.
General Description2,5-Dimethoxy-4-nitroaniline was used in screening of enzyme arylamine N-acetyltransferase isolated from Bacillus cereus.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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