3,4,5-Trimethylaniline
Basic information
- CAS
1639-31-2- Standard SMILES
Cc1cc(N)cc(C)c1C- InChIKey
BXCUMAUHMPSRPZ-UHFFFAOYSA-N- Molecular formula
- C9H13N
- Average molar mass
- 135.21 g/mol
- Monoisotopic mass
- 135.10479942
Names & identifiers
- Preferred name
- 3,4,5-Trimethylaniline
- IUPAC
- 3,4,5-trimethylaniline
- English name
- 3,4,5-Trimethylaniline
- Molecular formula
- C9H13N
- Molecular weight
- 135.21
Names & synonyms
3,4,5-Trimethylanilinensc 403297EINECS 216-679-3DTXSID30167675RefChem:485782DTXCID6090166216-679-31639-31-2Benzenamine, 3,4,5-trimethyl-3,4,5-TrimethylbenzenamineMFCD001300223,4,5-trimethylbenzeneamine
Show more names
3,4,5-Trimethylaniline 98%
345-Trimethylaniline3.4.5-TrimethylanilinNSC403297NSC-403297EH8A4NC8F33,4,5-Trimethyl-benzenamineAniline, 3,4,5-trimethyl-Aniline, 3,4,5
Database identifiers
- CAS
1639-31-2- PubChem CID
- 74227
- DTXSID
DTXSID30167675- UNII
- EH8A4NC8F3
- EC Number
- 216-679-3
- Nikkaji
- J195.274I
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 99.3
Physicochemical properties
- Melting point
- 79 · 79-80℃
- Boiling point
- 133 · 133-135℃ (16 Torr)
- Density
- 0.962 · 0.962±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 5.28 · 5.28±0.10(Predicted)
- color
- Grey
- InChI
- InChI=1S/C9H13N/c1-6-4-9(10)5-7(2)8(6)3/h4-5H,10H2,1-3H3
- InChIKey
- BXCUMAUHMPSRPZ-UHFFFAOYSA-N
- SMILES
- C1(N)=CC(C)=C(C)C(C)=C1
- FDA UNII
- 8 A4NC8F3 · EH8A4NC8F3
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315-H319-H335
- Precautionary statements
- 280 · P280-P301+P310-P271
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
Danger
H301+H311 (50%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]
P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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. 3 (50%)
Safety data
- ridadr
- 2811
- hs_code
- 2921490090
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_class
- 6.1
- packing_group
- Ⅱ
- Hazard statements
- H301-H315-H319-H335
- Precautionary statements
- P280-P301+P310-P271
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
1 records
Compound notes
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