CAS 15936-79-5 7-Bromo-5-methyl-1H-indole (HCID 3403330)

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Basic information

CAS: 15936-79-5
Standard SMILES: Cc1cc(Br)c2[nH]ccc2c1
InChIKey: DCPYEEKBRKJUCY-UHFFFAOYSA-N
Molecular formula: C9H8BrN
Average molar mass: 210.07 g/mol
Monoisotopic mass: 208.98401136

Names & identifiers

Preferred name: 7-Bromo-5-methyl-1H-indole
IUPAC: 7-bromo-5-methyl-1H-indole
English name: 1H-Indole, 7-broMo-5-Methyl-
Molecular formula: C9H8BrN
Molecular weight: 210.07

Names & synonyms

7-bromo-5-methyl-1H-indoleRefChem:54586115936-79-57-Bromo-5-methylindoleMFCD034146781H-Indole, 7-bromo-5-methyl-5-Methyl-7-bromindol7-bromo-5-methyl-indoleSCHEMBL51760017-Bromo-5-methylindole, 96%DTXSID70392166AKOS023635566

Show more names

7-bromo-5-methyl-1H-indole - [B83299]7-Bromo-5-methylindole, CAS 15936-79-5

PS-17864SY270956CS-0343529E832505-methyl-7-bromoindoleDCPYEEKBRKJUCY-UHFFFAOYSA-NDB-318292F738134

Database identifiers

CAS: 15936-79-5
PubChem CID: 3403330
DTXSID: DTXSID70392166
EC Number: 687-419-8

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 15.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 148

Physicochemical properties

Boiling point: 120 · 120-125 °C(Press: 0.1 Torr)
Density: 1.563 · 1.563±0.06 g/cm3(Predicted)
Flash point: 110 ℃ · >110℃
pka: 15.51 · 15.51±0.30(Predicted)
form: liquid
InChI: 1S/C9H8BrN/c1-6-4-7-2-3-11-9(7)8(10)5-6/h2-5,11H,1H3
InChIKey: DCPYEEKBRKJUCY-UHFFFAOYSA-N
SMILES: Cc1cc(Br)c2[nH]ccc2c1
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: 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
Hazard Codes: Xn

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.