CAS 877-03-2 5-Bromoindole-3-carbaldehyde (HCID 70137)

Names & identifiers

Preferred name: 5-Bromoindole-3-carbaldehyde
IUPAC: 5-bromo-1H-indole-3-carbaldehyde
English name: 5-Bromoindole-3-carboxaldehyde
Molecular formula: C9H6BrNO
Molecular weight: 224.05

Names & synonyms

5-Bromoindole-3-carboxaldehyde5-Bromoindole-3-carbaldehydeEINECS 212-884-7DTXSID80236562NSC 66831RefChem:534059DTXCID10159053212-884-7877-03-25-Bromo-1H-indole-3-carbaldehyde5-bromo-3-formylindole5-Bromoindole-3-carboxyaldehyde

Show more names

SKL328TIMTEC-BB SBB0100815-BROMO-3-FORMYL-1H-INDOLE5-Bromo-3-indolecarboxaldehyde

1H-Indole-3-carboxaldehyde, 5-bromo-MFCD001520165-BROMO-1H-INDOLE-3-CARBOXALDEHYDE5-bromoindole-3-aldehyde5-bromo-indole-3-carboxaldehydeNSC-66831AC-23641AS-11393

Database identifiers

CAS: 877-03-2
PubChem CID: 70137
DTXSID: DTXSID80236562
UNII: 8JS5DEX3ZE
EC Number: 212-884-7
Nikkaji: J195.166A

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 32.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 185

Physicochemical properties

Melting point: 204 · 204-207 °C (lit.)
Boiling point: 395.6 · 395.6±22.0 °C(Predicted)
Density: 1.727 · 1.727±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 14.54 · 14.54±0.30(Predicted)
form: Crystalline Powder
color: Beige to brown
BRN: 124725 · 124725
InChI: InChI=1S/C9H6BrNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H
InChIKey: PEENKJZANBYXNB-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(Br)C=C2)C(C=O)=C1
CAS DataBase Reference: 877 · 877-03-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29339900
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses5-Bromoindole-3-carboxaldehyde serves as a precursor for synthesizing substituted indole derivatives via N-alkylation with 1-bromohexane or 1-bromooctane in the presence of potassium carbonate[1]. The compound inhibits quorum-sensing-dependent virulence factors in Pseudomonas aeruginosa strains Pa01, Pa14, and ATCC 27853[2].

Upstream & downstream products

Upstream raw materials

5-Bromo-3-formylindole-1-carboxylic acid tert-butyl ester 3,5-Dibromoindole 1H-Indole-3-methanol, 5-bromo-5-Bromogramine 5,6-dibromo-1H-indole-3-carbaldehyde 6-Bromoindole-3-carboxaldehyde Indole-3-carboxaldehyde Formaldehyde Glyoxylic acid N,N,N',N'-Tetramethylethylenediamine 1,1-Dichlorodimethyl ether

Downstream products

1H-Indole-3-carbonitrile, 5-bromo-7-methyl-5-Bromo-3-cyanoindole 5-Chloroindole-3-carboxaldehyde

Suppliers100 total

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]

上海瀚麟生物科技有限公司183-0212-4410 18302124410 · [email protected]

Related reactions

61 records

New reaction record

HRID 204458As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 223851As reactantImidazopyridines dataset

HRID 235190As productuspto-grants-1997_01

HRID 235191As reactantuspto-grants-1997_01

HRID 284523As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 375940As productuspto-grants-1996_01

HRID 375941As reactantuspto-grants-1996_01

HRID 375983As productuspto-grants-1996_01

Compound notes

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Basic information