7-Bromo-4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one

HCID 10753357CAS 166978-46-7

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Basic information

Standard SMILES: CC1(C)CCC(=O)c2cc(Br)ccc21
InChIKey: QZSBQGIPLDEDIX-UHFFFAOYSA-N
Molecular formula: C12H13BrO
Average molar mass: 253.13 g/mol
Monoisotopic mass: 252.01497714

Names & identifiers

Preferred name: 7-Bromo-4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one
IUPAC: 7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one
English name: 7-Bromo-4,4-dimethyl-3,4-dihydro-2H-naphthalen-1-one
Molecular formula: C12H13BrO
Molecular weight: 253.13

Names & synonyms

7-bromo-4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-oneRefChem:545794839-253-4166978-46-77-BROMO-4,4-DIMETHYL-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE7-Bromo-4,4-dimethyl-1-tetralone7-BROMO-4,4-DIMETHYL-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONEMFCD073573781(2H)-Naphthalenone, 7-bromo-3,4-dihydro-4,4-dimethyl-7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one7-Bromo-3,4-dihydro-4,4-dimethylnaphthalen-1(2H)-one7-Bromo-4,4-dimethyl-1-oxo-1,2,3,4-tetrahydronaphthalene

Show more names

1,2,3,4-tetrahydro-4,4-dimethyl-1-oxo-7-bromo-naphthalene7-Bromo-3,4-dihydro-4,4-dimethylnaphthalen-1(2H)-one; 7-Bromo-4,4-dimethyl-1-oxo-1,2,3,4-tetrahydronaphthalene; 7-Bromo-4,4-dimethyl-3,4-dihydronaphthalen-1-one;7-Bromo-4,4-dimethyl-3,4-dihydronaphthalen-1-one7-bromo-4,4-dimethyl-tetralin-1-oneSCHEMBL445935SCHEMBL30279114DTXSID80444448QZSBQGIPLDEDIX-UHFFFAOYSA-N

Database identifiers

CAS: 166978-46-7
PubChem CID: 10753357
DTXSID: DTXSID80444448
EC Number: 839-253-4
Nikkaji: J714.179C

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 247

Physicochemical properties

Melting point: 56 · 56-57 °C
Boiling point: 325.6 · 325.6±41.0 °C(Predicted)
Density: 1.351 · 1.351±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
solubility: Chloroform, Dichloromethane, Ethyl Acetate
form: Solid
color: Pale Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H302-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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%)

Safety data

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