2,3,6-Trifluorobenzaldehyde

HCID 517845

Notes Reactions

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Basic information

CAS: 104451-70-9
Standard SMILES: O=Cc1c(F)ccc(F)c1F
InChIKey: XSBAHBVACIKRTG-UHFFFAOYSA-N
Molecular formula: C7H3F3O
Average molar mass: 160.09 g/mol
Monoisotopic mass: 160.01359938

Names & identifiers

Preferred name: 2,3,6-Trifluorobenzaldehyde
IUPAC: 2,3,6-trifluorobenzaldehyde
English name: 2,3,6-Trifluorobenzaldehyde
Molecular formula: C7H3F3O
Molecular weight: 160.09

Names & synonyms

2,3,6-Trifluorobenzaldehyde104451-70-9DTXSID30333732RefChem:81438DTXCID40284822663-447-6XSBAHBVACIKRTG-UHFFFAOYSA-NMFCD000611952,3,6-Trifluoro-benzaldehydeBenzaldehyde, 2,3,6-trifluoro-2,3,6-trifluorobenzoaldehydeSCHEMBL415893

Show more names

TIMTEC-BB SBB0039704-Bromo-4-chloroaniline2,3,6-trifluorobenzadehyde2,3,6-Trilfuorobenzaldehyde2,3,6-Trifluorobenzaldehyde97%2,3,6-Trifluorobenzaldehyde 97%2,3,6-Trifluorobenzaldehyde, 97% 1GR2,3,6-Trifluorobenzaldehyde ISO 9001：2015 REACH

CK2112CS-W016170AC-3859PS-10186T2318EN300-88529F0001-0098AM61277

Database identifiers

CAS: 104451-70-9
PubChem CID: 517845
DTXSID: DTXSID30333732
EC Number: 663-447-6
Nikkaji: J829.240J

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 151

Physicochemical properties

Boiling point: 159 °C · 159 °C(lit.)
Density: 1.425 g/mL · 1.425 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.487(lit.)
Flash point: 169 °F · 169 °F
storage temp.: Refrigerator (+4°C)
form: Liquid
Specific Gravity: 1.425 · 1.425
color: Clear yellow
Sensitive: Air Sensitive
BRN: 7701780 · 7701780
CAS DataBase Reference: 104451 · 104451-70-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319-H335
Precautionary statements: 210 e-P261-P280a-P305+P351+P338-P405-P501a · P210e-P261-P280a-P305+P351+P338-P405-P501a
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-22
Safety Statements: 37 · 37/39-26-36/37/39
RIDADR: 2810 · UN2810/6.1/3PG
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29130000 · 29130000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.