5-Amino-2-methoxybenzotrifluoride (HCID 600705)

Names & identifiers

Preferred name: 5-Amino-2-methoxybenzotrifluoride
IUPAC: 4-methoxy-3-(trifluoromethyl)aniline
English name: 4-Methoxy-3-(trifluoromethyl)aniline
Molecular formula: C8H8F3NO
Molecular weight: 191.15

Names & synonyms

5-amino-2-methoxybenzotrifluorideRefChem:532198670-719-84-methoxy-3-(trifluoromethyl)aniline393-15-73-Trifluoromethyl-p-anisidine5-Amino-2-methoxybenzotrifluoroide3-amino-6-methoxybenzotrifluorideMFCD000434604-methoxy-3-trifluoromethylphenylamine4-methoxy-3-(trifluoromethyl)phenylamineEN300-12397

Show more names

TIMTEC-BB SBB0025963-Amino-6-methoxybenzotriflo3-Amino-6-methoxybenzotrifloride3-Amino-6-methoxybenzotriflyoride

Benzenamine, 4-methoxy-3-(trifluoromethyl)-4-Methoxy-3-trifluoromethyl-phenylamineSCHEMBL1305944-Amino-2-trifluoromethylanisoleDTXSID60344957WBDGOYBNLKUBQP-UHFFFAOYSA-N3-trifluoromethyl-4-methoxyanilineBDBM626001

Database identifiers

CAS: 393-15-7
PubChem CID: 600705
DTXSID: DTXSID60344957
EC Number: 670-719-8

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: 28 °C · 28 °C
Boiling point: 112 °C · 112 °C
Density: 1.28 · 1.280±0.06 g/cm3(Predicted)
Flash point: 112 °C/18mm · 112°C/18mm
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: solid
pka: 3.98 · 3.98±0.10(Predicted)
Appearance: Yellow to brown Solid
BRN: 2723972 · 2723972
InChI: InChI=1S/C8H8F3NO/c1-13-7-3-2-5(12)4-6(7)8(9,10)11/h2-4H,12H2,1H3
InChIKey: CQJCPOVTPNWVBW-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(OC)C(C(F)(F)F)=C1
CAS DataBase Reference: 393 · 393-15-7(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 302 · H302-H312-H315-H319-H331-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,T,Xn
Risk Statements: 20 · 20/21/22-36/37/38-52-22
Safety Statements: 26 · 26-36/37/39
RIDADR: 2811 · UN2811
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HazardClass: TOXIC
HS Code: 2922290090 · 2922290090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (85.7%)

Safety data

wgk: WGK 3
ridadr: UN2811
hs_code: 2922290090
risk_code: 20/21/22-36/37/38-52-22
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi,T,Xn
hazard_note: Irritant
safety_code: 26-36/37/39
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H312-H315-H319-H331-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3
Precautionary statements: P261-P280-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses4-Methoxy-3-(trifluoromethyl)aniline is a fluorinated aniline derivative used as a pharmaceutical intermediate for the synthesis of antibacterial and antiparasitic quinoxaline-2,3-diamine derivatives.