2-Amino-4,6-Dinitrotoluene

HCID 37182

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

2-Methyl-3,5-dinitroaniline35572-78-22-AMINO-4,6-DINITROTOLUENE3,5-Dinitro-o-toluidine2,4-Dinitro-6-aminotoluene2-Adnt2-Methyl-3,5-dinitrobenzenamineDTXSID6044068189OOM840SCHEBI:19452RefChem:85167DTXCID4024068
Show more names
3,5-dinitro-o-toluidin4,6-Dinitrotoluene-2-amine3,5-Dinitro-6-methylaniline
Benzenamine, 2-methyl-3,5-dinitro-o-Toluidine, 3,5-dinitro-MFCD000245262-methyl-3,5-dinitrophenylamineCCRIS 5187BRN 23775152-Amino-4,6-dinitrotoluene (3,5-Dinitro-2-methylaniline)3,5-dinitro-2-methylaniline

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

Experimental & physicochemical properties

Melting Point152 °C
Vapor Pressure0.00004 [mmHg]
Physical DescriptionSolid; [DOD] Yellow powder; [AccuStandard MSDS]
Kovats Retention Index330.74

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

Safety & regulation

GHS classification

GHS Classification · 6 items

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

Hazards SummaryCauses excitement and somnolence in oral lethal-dose studies of rats; [RTECS] Has been detected in the urine of workers exposed to TNT; [EPA - PPRTV] May cause irritation; [AccuStandard MSDS] See 2,4,6-Trinitrotoluene.
Hazard Classes and CategoriesAcute Tox. 3 (92.9%);Acute Tox. 3 (92.9%);Acute Tox. 3 (92.9%);STOT RE 2 (92.9%);Aquatic Chronic 2 (92.9%)

Safety & protection

Protective Action Criteria (PAC) · 3 items

4.2 [mg/m3]

46 [mg/m3]

280 [mg/m3]

Toxicology

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
RAIS Toxicity Values · 4 items

0.0001

SCREEN Current

0.0003

PPRTV Current

EPA Provisional Peer-Reviewed Toxicity Values · 6 items

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 · 6 items

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 · 6 items

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

Chemistry & industry

Uses & manufacturing

UsesProduced from the microbial degradation of the explosive trinitrotoluene (TNT); [DOD] A major human metabolite of 2,4,6-trinitrotoluene (TNT); [EPA - PPRTV]

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

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海皓竹医药科技有限公司18912729622 · [email protected]
安耐吉化学&3A(安徽泽升科技有限公司)021-58432009 400-005-6266 · [email protected]

Additional notes

DefinitionChEBI: An amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group.

Related reactions

3 records

Compound notes

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