5-bromo-7-fluoro-1H-indole

HCID 3534880

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Basic information

CAS: 883500-73-0
Standard SMILES: Fc1cc(Br)cc2cc[nH]c12
InChIKey: TZRRRWOVYVGRSL-UHFFFAOYSA-N
Molecular formula: C8H5BrFN
Average molar mass: 214.03 g/mol
Monoisotopic mass: 212.95893948

Names & identifiers

Preferred name: 5-bromo-7-fluoro-1H-indole
IUPAC: 5-bromo-7-fluoro-1H-indole
English name: 5-bromo-7-fluoro-1H-indole
Molecular formula: C8H5BrFN
Molecular weight: 214.03

Names & synonyms

5-bromo-7-fluoro-1H-indole883500-73-0DTXSID70393416RefChem:301978DTXCID203442765-Bromo-7-fluoroindoleMFCD04037876SCHEMBL1205015-Bromo-7-fluoroindole, 97%PB10286AC-29667CS-11232

Show more names

5-Bromo-8-fluoroindole1H-Indole, 5-broMo-7-fluoro-

CS-0037549EN300-108553P10285AMY7585FT-0677004A862233SCHEMBL30391792BBL101489

Database identifiers

CAS: 883500-73-0
PubChem CID: 3534880
DTXSID: DTXSID70393416
EC Number: 694-420-7

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 15.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 28 · 28-32°C
Boiling point: 315.1 · 315.1±22.0 °C(Predicted)
Density: 1.75 · 1.750±0.06 g/cm3(Predicted)
Flash point: 110 ℃ · >110℃
storage temp.: Inert atmosphere,Room Temperature
pka: 14.58 · 14.58±0.30(Predicted)
Appearance: white solid or yellow liquid
InChI: 1S/C8H5BrFN/c9-6-3-5-1-2-11-8(5)7(10)4-6/h1-4,11H
InChIKey: TZRRRWOVYVGRSL-UHFFFAOYSA-N
SMILES: BrC1=CC2=C(NC=C2)C(F)=C1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xn
Risk Statements: 22 · 22-37/38-41
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.