CAS 154264-95-6 7-Bromo-3,4-dihydro-4-methyl-2H-1,4-benzoxazine (HCID 2776405)

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Basic information

CAS: 154264-95-6
Standard SMILES: CN1CCOc2cc(Br)ccc21
InChIKey: MQMFOFZKZBLSAB-UHFFFAOYSA-N
Molecular formula: C9H10BrNO
Average molar mass: 228.09 g/mol
Monoisotopic mass: 226.99457604

Names & identifiers

Preferred name: 7-Bromo-3,4-dihydro-4-methyl-2H-1,4-benzoxazine
IUPAC: 7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine
English name: 7-Bromo-4-methyl-3,4-dihydro-2H-1,4-benzoxazine
Molecular formula: C9H10BrNO
Molecular weight: 228.09

Names & synonyms

7-Bromo-3,4-dihydro-4-methyl-2H-1,4-benzoxazineRefChem:545750639-413-1154264-95-67-bromo-4-methyl-3,4-dihydro-2H-1,4-benzoxazine7-Bromo-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazineMFCD02681913SCHEMBL902429PS-4279CS-00978307-Bromo-4-methyl-3,4-dihydro-2H-benzo[1,4]oxazine

Show more names

2H-1,4-Benzoxazine, 7-bromo-3,4-dihydro-4-methyl-7-Bromo-3,4-dihydro-4-methyl-2H-benzo[b][1,4]oxazine7-Bromo-4-methyl-3,4-dihydro-2h-1,4-benzoxazine, tech7-bromo-4methyl-3,4-dihydroxy-2H-1,4-benzenebenzoazine

7-bromo-4-methyl-2H,3H-benzo[e]1,4-oxazine7-bromo-4-meth2H-1,4-Benzoxazine,7-bromo-3,4-dihydro-4-methyl-AM84499FT-0621367SCHEMBL30336465DTXSID00380051MQMFOFZKZBLSAB-UHFFFAOYSA-N

Database identifiers

CAS: 154264-95-6
PubChem CID: 2776405
DTXSID

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 12.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 165

Physicochemical properties

Melting point: 47 °C · 47 °C
Boiling point: 309.2 · 309.2±42.0 °C(Predicted)
Density: 1.475 · 1.475
storage temp.: 2 · 2-8°C
form: low melting solid
pka: 5.04 · 5.04±0.20(Predicted)
color: Pale Yellow
InChI: InChI=1S/C9H10BrNO/c1-11-4-5-12-9-6-7(10)2-3-8(9)11/h2-3,6H,4-5H2,1H3
InChIKey: MQMFOFZKZBLSAB-UHFFFAOYSA-N
SMILES: O1C2=CC(Br)=CC=C2N(C)CC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Hazard Codes: Xi
Hazard Note: Irritant
HS Code

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)

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H315-H319-H335
Precautionary statements: P261-P271-P280

Chemistry & industry

Applications · 1 item

Uses7-Bromo-4-methyl-3,4-dihydro-2h-1,4-benzoxazine is useful reactant in the preparation of a purine-based Hsp90 Inhibitor known as (2S)-1-[4-(2-{6-Amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}ethyl)piperidin-1-yl]-2-hydroxypropan-1-one (MPC-3100).