CAS 349-55-3 5-(Trifluoromethyl)-m-anisidine (HCID 605671)

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Basic information

CAS: 349-55-3
Standard SMILES: COc1cc(N)cc(C(F)(F)F)c1
InChIKey: VTFGJEYZCUWSAM-UHFFFAOYSA-N
Molecular formula: C8H8F3NO
Average molar mass: 191.15 g/mol
Monoisotopic mass: 191.05579854

Names & identifiers

Preferred name: 5-(Trifluoromethyl)-m-anisidine
IUPAC: 3-methoxy-5-(trifluoromethyl)aniline
English name: 3-Methoxy-5-(trifluoromethyl)aniline
Molecular formula: C8H8F3NO
Molecular weight: 191.15

Names & synonyms

3-Methoxy-5-(trifluoromethyl)aniline349-55-35-(Trifluoromethyl)-m-anisidineDTXSID00188453EINECS 206-487-896360-75-7RefChem:531779DTXCID30110944206-487-8829-353-63-Amino-5-methoxybenzotrifluorideMFCD00000393

Show more names

TIMTEC-BB SBB0002955-TRIFLUOROMETHYL-M-ANISIDINE3-Methoxy-5-(trifluoromethyl)anil3-Amino-5-methoxybenzotrifluoride97%5-methoxy-α,α,α-trifluoro-m-toluidine3-Amino-5-methoxybenzotrifluoride 97%3-METHOXY-5-TRIFLUOROMETHYL-PHENYLAMINE3-Methoxy-5-(trifluoromethyl)aniline>

3-(trifluoromethyl)-5-methoxybenzenamineBenzenamine, 3-methoxy-5-(trifluoromethyl)-3-methoxy-5-(trifluoromethyl)benzenamine3-METHOXY-5-TRIFLUOROMETHYLANILINESCHEMBL130736GEO-01733AKOS005063670PS-8359

Database identifiers

CAS: 349-55-3、96360-75-7
PubChem CID: 605671
DTXSID: DTXSID00188453
EC Number: 206-487-8、829-353-6
Nikkaji: J193.809F

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 35.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 171

Physicochemical properties

Melting point: 50 · 50-52 °C (lit.)
Boiling point: 242 · 242.0±40.0 °C(Predicted)
Density: 1.28 · 1.280±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 2.95 · 2.95±0.10(Predicted)
color: Light yellow to Brown
InChI: 1S/C8H8F3NO/c1-13-7-3-5(8(9,10)11)2-6(12)4-7/h2-4H,12H2,1H3
InChIKey: VTFGJEYZCUWSAM-UHFFFAOYSA-N
SMILES: COc1cc(N)cc(c1)C(F)(F)F
CAS DataBase Reference: 349 · 349-55-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (41.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 73 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: PG3
hs_code: 29222990
risk_code: 20/21/22-36/37/38-23-22
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-37/39-24/25
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335-H302-H311-H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemistry & industry

Applications

Uses3-Methoxy-5-(trifluoromethyl)aniline was used in the synthesis of spleen tyrosine kinase inhibitors based on the phenylamino pyrimidine thiazole.