CAS 104737-00-0 5-Bromo-2-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline (HCID 10016010)

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Basic information

CAS: 104737-00-0
Standard SMILES: CN1CCc2c(Br)ccc([N+](=O)[O-])c2C1
InChIKey: DXRCGGKIRYSZQP-UHFFFAOYSA-N
Molecular formula: C10H11BrN2O2
Average molar mass: 271.11 g/mol
Monoisotopic mass: 270.00039

Names & identifiers

Preferred name: 5-Bromo-2-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline
IUPAC: 5-bromo-2-methyl-8-nitro-3,4-dihydro-1H-isoquinoline
English name: 5-bromo-2-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline
Molecular formula: C10H11BrN2O2
Molecular weight: 271.11

Names & synonyms

104737-00-05-BROMO-2-METHYL-8-NITRO-1,2,3,4-TETRAHYDROISOQUINOLINEDTXSID70434257RefChem:301712DTXCID20385083836-847-55-bromo-2-methyl-8-nitro-3,4-dihydro-1H-isoquinolineMFCD09955235SCHEMBL30209385-Bromo-2-methyl-8-nitro-1234-tetrahydroisoquinolineIsoquinoline,5-bromo-1,2,3,4-tetrahydro-2-methyl-8-nitro-AKOS015908984

Show more names

Isoquinoline, 5-bromo-1,2,3,4-tetrahydro-2-methyl-8-nitro-

DS-14019SY111586C71190F225363A1-104465-Bromo-1,2,3,4-tetrahydro-2-methyl-8-nitroisoquinoline5-bromo-2-methyl-8-nitro-1,2,3,4-tetrahydro-isoquinoline5-Bromo-N-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline

Database identifiers

CAS: 104737-00-0
PubChem CID: 10016010
DTXSID: DTXSID70434257
EC Number: 836-847-5
Nikkaji: J2.806.799B

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 49.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 256

Physicochemical properties

Melting point: 88 · 88-89.5 °C(Solv: ethanol (64-17-5))
Boiling point: 345.7 · 345.7±42.0 °C(Predicted)
Density: 1.546 · 1.546±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 7.22 · 7.22±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): 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]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P