Basic information
- CAS
35572-78-2- Standard SMILES
Cc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
IEEJAAUSLQCGJH-UHFFFAOYSA-N- Molecular formula
- C7H7N3O4
- Average molar mass
- 197.15 g/mol
- Monoisotopic mass
- 197.04365571
Names & identifiers
- Preferred name
- 2-Amino-4,6-Dinitrotoluene
- IUPAC
- 2-methyl-3,5-dinitroaniline
- English name
- 2-Amino-4,6-dinitrotoluene
- Molecular formula
- C7H7N3O4
- Molecular weight
- 197.15
Names & synonyms
Show more names
Database identifiers
- CAS
35572-78-2- PubChem CID
- 37182
- DTXSID
DTXSID6044068- ChEBI
CHEBI:19452- UNII
- 189OOM840S
- EC Number
- 690-132-0
- Nikkaji
- J48.076B
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 246
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 135 °C · 135 °C
- Boiling point
- 334.23 °C · 334.23°C (rough estimate)
- Density
- 1.5115 · 1.5115 (rough estimate)
- refractive index
- 1.586 · 1.5860 (estimate)
- Flash point
- 2 ℃ · 2℃
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 0.11 · 0.11±0.10(Predicted)
- Major Application
- environmental
- InChI
- 1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3
- InChIKey
- IEEJAAUSLQCGJH-UHFFFAOYSA-N
- CAS DataBase Reference
- 35572 · 35572-78-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 189 OOM840S · 189OOM840S
- EPA Substance Registry System
- 2 · 2-Amino-4,6-dinitrotoluene (35572-78-2)
- UNSPSC Code
- 77101502 · 77101502
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 6 · GHS06,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H373-H411
- Precautionary statements
- 273 · P273-P280-P301+P310+P330-P302+P352+P312-P304+P340+P311-P314
- Hazard Codes
- Xi,T,F,Xn,N
- Risk Statements
- 11 · 11-23/24/25-36/37/38-36-20/21/22-51/53-33
- Safety Statements
- 16 · 16-27-45-36/37-26-61-28
- RIDADR
- 1648 · UN 1648 3/PG 2
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 7.1% (3 of 42) of reports.
Danger
H301 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral];H311 (92.9%): Toxic in contact with skin [Danger Acute toxicity, dermal];H331 (92.9%): Toxic if inhaled [Danger Acute toxicity, inhalation];H373 (92.9%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure];H411 (92.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 3 of 42 reports by companies.;There are 2 notifications provided by 39 of 42 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Safety & protection
Protective Action Criteria (PAC)
4.2 [mg/m3]
46 [mg/m3]
280 [mg/m3]
Toxicology
RAIS Toxicity Values
0.0001
SCREEN Current
0.0003
PPRTV Current
EPA Provisional Peer-Reviewed Toxicity Values
2-Amino-4,6-Dinitrotoluene
1 x 10^-4 mg/kg-day
3 x 10^-4 mg/kg-day
PDF Document
Inadequate information to assess carcinogenic potential
2020
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
7.70e+00
1.10e+02
1.90e+00
5.00e+00
1.50e-03
1.00e-04
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
2.30e+01
3.40e+02
5.80e+00
5.00e+00
1.00e-04
Volatile
Safety data
- wgk
- 3
- ridadr
- UN 1648 3/PG 2
- risk_code
- 11-23/24/25-36/37/38-36-20/21/22-51/53-33
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08,GHS09
- hazard_code
- Xi,T,F,Xn,N
- safety_code
- 16-27-45-36/37-26-61-28
- hazard_class
- IRRITANT
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H301+H311+H331-H373-H411
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- Precautionary statements
- P273-P280-P301+P310+P330-P302+P352+P312-P304+P340+P311-P314
Chemistry & industry
Uses & manufacturing
Applications
UsesRefer to the productμs Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.
Upstream & downstream products
Downstream products
Suppliers28 total
Additional notes
DefinitionChEBI: An amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group.
Related reactions
Compound notes
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