CAS 10075-48-6 5-Bromo-3-methyl-1H-indole (HCID 254707)

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Basic information

CAS: 10075-48-6
Standard SMILES: Cc1c[nH]c2ccc(Br)cc12
InChIKey: GDQXDVJFMLNXHX-UHFFFAOYSA-N
Molecular formula: C9H8BrN
Average molar mass: 210.07 g/mol
Monoisotopic mass: 208.98401136

Names & identifiers

Preferred name: 5-Bromo-3-methyl-1H-indole
IUPAC: 5-bromo-3-methyl-1H-indole
English name: 5-Bromo-3-methylindole
Molecular formula: C9H8BrN
Molecular weight: 210.07

Names & synonyms

5-bromo-3-methyl-1h-indoleDTXSID10291942RefChem:533566DTXCID30243084694-681-710075-48-65-Bromo-3-Methylindole1H-Indole, 5-bromo-3-methyl-MFCD04038746NSC79234SCHEMBL15424235-Bromo-3-methylindole, 97%

Show more names

NSC 792343-Methyl-5-bromoindole5-broMo-3-Methyl-indol-

NSC-79234CS-W008516AB17162PS-8019SY0628505-bromoskatoleAMY25945BCP26571

Database identifiers

CAS: 10075-48-6
PubChem CID: 254707
DTXSID: DTXSID10291942
EC Number: 694-681-7
Nikkaji: J2.891.594B

Properties

Computed structural properties

XLogP: 3.3
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

Melting point: 78 · 78-82°C
Boiling point: 325.1 · 325.1±22.0 °C(Predicted)
Density: 1.563 · 1.563
storage temp.: 2 · 2-8°C
pka: 16.34 · 16.34±0.30(Predicted)
form: solid
Appearance: White to off-white Solid
InChI: InChI=1S/C9H8BrN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,11H,1H3
InChIKey: GDQXDVJFMLNXHX-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(Br)C=C2)C(C)=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

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.