CAS 121-72-2 N,N-dimethyl-m-toluidine (HCID 8488)

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Basic information

CAS: 121-72-2
Standard SMILES: Cc1cccc(N(C)C)c1
InChIKey: CWOMTHDOJCARBY-UHFFFAOYSA-N
Molecular formula: C9H13N
Average molar mass: 135.21 g/mol
Monoisotopic mass: 135.10479942

Names & identifiers

Preferred name: N,N-dimethyl-m-toluidine
IUPAC: N,N,3-trimethylaniline
English name: N,N-Dimethyl-m-toluidine
Molecular formula: C9H13N
Molecular weight: 135.21

Names & synonyms

N,N-Dimethyl-m-toluidineN,N,3-Trimethylaniline121-72-2Benzenamine, N,N,3-trimethyl-Dimethyl-m-toluidineN,N-Dimethyl-m-methylanilineN,N-Dimethyl-3-methylanilinem,N,N-Trimethylanilinem-Methyl-N,N-dimethylanilineDimetil-m-toluidinaN,N,3-Trimethylbenzenaminem-TOLUIDINE, N,N-DIMETHYL-

Show more names

TIMTEC-BB SBB008276N,N-DIMETHYL-M-TOLUIDimethyl-m-toliudine3,N,N-TRIMETHYLANILINEN,N,5-Trimethylaniline

Benzene, 1-(dimethylamino)-3-methyl-NSC 1788Dimetil-m-toluidina [Italian]DTXSID90516183-(Dimethylamino)tolueneEINECS 204-495-6UNII-P0Q446WN3F3-methyl-N,N-dimethylaniline

Database identifiers

CAS: 121-72-2
PubChem CID: 8488
DTXSID: DTXSID9051618
UNII: P0Q446WN3F
EC Number: 204-495-6
Nikkaji: J10.069B

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 3.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 98

Experimental & physicochemical properties

Vapor Pressure0.58 [mmHg]

Physical Description · 2 items

N,n-dimethyl-m-toluidine appears as a clear colorless liquid with an aromatic odor. Density 0.932 g / cm3 (Lancaster) and insoluble in water. Hence floats on water. Toxic by skin absorption and inhalation. May release toxic vapors when burned.

Colorless liquid; [Alfa Aesar MSDS]

Kovats Retention Index · 2 items

1164.6；1174

1653.2；1653.6；1664

Physicochemical properties

Melting point: -15 °C · -15 °C
Boiling point: 215 °C · 215 °C(lit.)
Density: 0.93 g/mL · 0.93 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.55(lit.)
Flash point: 185 °F · 185 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H301: Toxic if swallowed [Danger Acute toxicity, oral]；H311: Toxic in contact with skin [Danger Acute toxicity, dermal]；H331: Toxic if inhaled [Danger Acute toxicity, inhalation]；H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]；H412: Harmful 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, P403+P233, P405, and P501 (click each P-code to see the statement)

Danger

Hazard information

DOT LabelPoison

Fire Hazards · 1 item

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:；Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Corrosives in contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. (ERG, 2024)

Health Hazards · 1 item

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:；TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death. Methyl bromoacetate (UN2643) is an eye irritant/lachrymator (causes flow of tears). Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024)

Hazards Summary · 1 item

Intraperitoneal LD50 (mouse) = 300 mg/kg; [RTECS] An irritant; Highly toxic by ingestion, inhalation, and skin absorption; May induce methemoglobinemia; Prolonged or repeated exposure may cause organ injury; [Alfa Aesar MSDS] See m-Toluidine.

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenamine, N,N,3-trimethyl-: ACTIVE

Applications · 3 items

UsesN,N,3-Trimethylaniline, is an building block used for the synthesis of more complex compounds, such as BTK (Bruton''s tyrosine kinase) inhibitor.

UsesN,N-Dimethyl-m-toluidine may be used in chemical synthesis studies.

General DescriptionA clear colorless liquid with an aromatic odor. Density 0.932 g / cm3 (Lancaster) and insoluble in water. Hence floats on water. Toxic by skin absorption and inhalation. Flash point 185°F. May release toxic vapors when burned.