5-Bromoisoquinoline

HCID 736487

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Basic information

CAS: 34784-04-8
Standard SMILES: Brc1cccc2cnccc12
InChIKey: CYJZJGYYTFQQBY-UHFFFAOYSA-N
Molecular formula: C9H6BrN
Average molar mass: 208.05 g/mol
Monoisotopic mass: 206.96836129

Names & identifiers

Preferred name: 5-Bromoisoquinoline
IUPAC: 5-bromoisoquinoline
English name: 5-Bromoisoquinoline
Molecular formula: C9H6BrN
Molecular weight: 208.05

Names & synonyms

5-Bromoisoquinoline34784-04-8DTXSID70353035RefChem:302049DTXCID80304098626-788-15-BromoisoquinolinMFCD016464055-Bromo-isoquinoline5-Bromo-isoquinoline;ISOQUINOLINE, 5-BROMO-5-Bromo isoquinoline

Show more names

5-BromoisoquinoLAKOS BBS-00003132BUTTPARK 44\07-765-Bromo Isoquinolin5-Bromoisoquinoline,97%5-Bromoisoquinoline,98%5-Bromoisoquinoline >5-Bromoisoquinoline, HCl

5-Bromoisoquinoline, 98%SCHEMBL196671orb2940236SCHEMBL29137918SCHEMBL30368877CYJZJGYYTFQQBY-UHFFFAOYSA-NUS12338238, Example 8BDBM753488

Database identifiers

CAS: 34784-04-8
PubChem CID: 736487
DTXSID: DTXSID70353035
EC Number: 626-788-1
Nikkaji: J1.716.314K

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 138

Physicochemical properties

Melting point: 83 · 83-87 °C (lit.)
Boiling point: 95 · 95-97°C 0,1mm
Density: 1.564 · 1.564±0.06 g/cm3(Predicted)
Flash point: 95 · 95-97°C/0.1mm
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform, Dichloromethane, Ethyl Acetate, Methanol
form: Solid
pka: 4.39 · 4.39±0.13(Predicted)
color: Yellow
BRN: 114468 · 114468
InChI: InChI=1S/C9H6BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H
InChIKey: CYJZJGYYTFQQBY-UHFFFAOYSA-N
SMILES: C1C2=C(C(Br)=CC=C2)C=CN=1
CAS DataBase Reference: 34784 · 34784-04-8(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 · 36/37/38-21/22-20/21/22
Safety Statements: 26 · 26-36-36/37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29334900 · 29334900
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 54 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.