1,4-Dibromoisoquinoline

HCID 640981CAS 51206-40-7

Basic information

Standard SMILES
Brc1cnc(Br)c2ccccc12
InChIKey
KXAHDPKQOFASEB-UHFFFAOYSA-N
Molecular formula
C9H5Br2N
Average molar mass
286.95 g/mol
Monoisotopic mass
284.87887

Names & identifiers

Preferred name
1,4-Dibromoisoquinoline
IUPAC
1,4-dibromoisoquinoline
English name
1,4-DIBROMOISOQUINOLINE
Molecular formula
C9H5Br2N
Molecular weight
286.95

Names & synonyms

1,4-dibromoisoquinoline51206-40-7isoquinoline, 1,4-dibromo-DTXSID30348841RefChem:73213DTXCID60299913849-622-1InChI=1/C9H5Br2N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5MFCD002344751,4-DIBROMO-ISOQUINOLINESCHEMBL1446736SCHEMBL29751039
Show more names
1,4-DIBROMOISOQUINOLINE ISO 9001:2015 REACH
KXAHDPKQOFASEB-UHFFFAOYSA-NAKOS015835843DS-0347MB01038SY075942DB-071320CS-0131946EN300-398172

Database identifiers

CAS
51206-40-7
PubChem CID
640981
DTXSID
DTXSID30348841
EC Number
849-622-1
Nikkaji
J3.783.216B

Properties

Computed structural properties

XLogP
3.8
Topological polar surface area
12.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
12

Physicochemical properties

Boiling point
352.5 · 352.5±22.0 °C(Predicted)
Density
1.923 · 1.923
storage temp.
2 · under inert gas (nitrogen or Argon) at 2-8°C
pka
-0.02 · -0.02±0.31(Predicted)
Appearance
White to yellow Solid
Symbol(GHS)
7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral];H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (50%): 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+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (50%);Skin Irrit. 2 (100%);Eye Dam. 1 (50%);STOT SE 3 (100%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H332-H335
Precautionary statements
P261-P280-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Suppliers40 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]

Related reactions

3 records

Linked notes

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