methyl 4-bromo-1H-indole-2-carboxylate

HCID 4714973

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Basic information

CAS: 167479-13-2
Standard SMILES: COC(=O)c1cc2c(Br)cccc2[nH]1
InChIKey: DTPOJMDJBBGYFK-UHFFFAOYSA-N
Molecular formula: C10H8BrNO2
Average molar mass: 254.08 g/mol
Monoisotopic mass: 252.97384

Names & identifiers

Preferred name: methyl 4-bromo-1H-indole-2-carboxylate
IUPAC: methyl 4-bromo-1H-indole-2-carboxylate
English name: 4-Bromoindole-2-carboxylic acid methyl ester
Molecular formula: C10H8BrNO2
Molecular weight: 254.08

Names & synonyms

methyl 4-bromo-1H-indole-2-carboxylate167479-13-2DTXSID60405799RefChem:355600DTXCID60356651816-384-54-bromoindole-2-carboxylic acid methyl esterMFCD049669564-bromo-1H-indole-2-carboxylic acid methyl estermethyl 4-bromoindole-2-carboxylate1H-Indole-2-carboxylic acid, 4-bromo-, methyl ester1H-Indole-2-carboxylicacid, 4-bromo-, methyl ester

Show more names

Methyl 4-bromo-1H-indole-2-carboxylate 98%methyl 4-bromo-1H-indole-2-carboxylate - [M83515]

SCHEMBL2205092DTPOJMDJBBGYFK-UHFFFAOYSA-Nmethyl 4-bromo-2-indolecarboxylateALBB-007604STK504657AKOS000123978methyl4-bromo-1H-indole-2-carboxylateAS-66280

Database identifiers

CAS: 167479-13-2
PubChem CID: 4714973
DTXSID: DTXSID60405799
EC Number: 816-384-5
Nikkaji: J2.696.400H

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 42.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 234

Physicochemical properties

Boiling point: 386.2 · 386.2±22.0 °C(Predicted)
Density: 1.629 · 1.629±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 14.04 · 14.04±0.30(Predicted)
form: solid
color: Beige
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P261
HazardClass: IRRITANT
HS Code: 2924297099 · 2924297099

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.