Standard Compound Records

Database Entry: cq_09614

2D-Structure

3D-Structure

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Basic Information

Name:Tetrabromobisphenol A;3,3',5,5'-Tetrabromobisphenol A
Synonyms:Tetrabromobisphenol A;3,3',5,5'-Tetrabromobisphenol A;107719-55-1;108608-60-2;110670-65-0;124779-54-0;131891-38-8;2,2',6,6'-TETRABROMOBISPHENOL A;2,2',6,6'-Tetrabromo-4,4'-isopropylidenediphenol;2,2-Bis(3,5-dibromo-4-hydroxyphenyl)propane;2,2-Bis(4-hydroxy-3,5-dibromophenyl)propane;25639-54-7;26446-62-8;3,5,3',5'-Tetrabromobisphenol A;30496-13-0;4,4'-(1-Methylethylidene)bis(2,6-dibromophenol);4,4'-(1-Methylethylidene)bis(2,6-dibromophenol)2,2-bis(3,5-dibromo-4-hydroxyphenyl)propane;4,4'-Isopropylidenebis(2,6-dibromophenol);4,4'-Isopropylylidenebis(2,6-dibromophenol);51253-31-7;7300-23-4;76341-26-9;79-94-7;BA 59;Bromdian;CCRIS 6274;EINECS 201-236-9;FG 2000;Fire Guard 2000;Firemaster BP 4A;Great Lakes BA-59P;HSDB 5232;NSC 59775;Phenol, 4,4'-(1-methylethylidene)bis(2,6-dibromo-;Phenol, 4,4'-isopropylidenebis(2,6-dibromo-;Phenol, 4,4'-isopropylidenebis(2,6-dibromo- (8CI);Saytex RB 100PC;Tetrabromodian;Tetrabromodiphenylopropane;2,6-dibromo-4-[1-(3,5-dibromo-4-hydroxy-phenyl)-1-methyl-ethyl]phenol;2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxy-phenyl)propan-2-yl]phenol;2,6-dibromo-4-[1-(3,5-dibromo-4-hydroxyphenyl)-1-methylethyl]phenol;4,4'-isopropylidene-bis(2,6-dibromophenol);FR-1524;phenol, 4,4'-isopropylidenebis (dibromo-);Saytex RB-100;Saytex RB-100 ABS;Tetrabromodian: tetrabromodihydroxy diphenylpropane
Molecular Weight:543.87058
Formula:C15H12Br4O2
CAS:107719-55-1;108608-60-2;110670-65-0;124779-54-0;131891-38-8;25639-54-7;26446-62-8;30496-13-0;51253-31-7;7300-23-4;76341-26-9;79-94-7
Isomeric SMILES:CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br
Canonical SMILES:CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br
InChI:InChI=1/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):7.20 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C13620
PubChem SID:149592
PubChem CID:6618
ChemIDplus:000079947
CHEBI:33217
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0763|
BMRB ID:|tetrabromobisphenol_A|

NMR related

MMCD Experimental_NMR: expnmr_00590 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1311033,7,8,91130.9N_AN_A30.6
2C1321033,10,11,122130.9N_AN_A30.6
3C319629,23,333133.5N_AN_A130.2
4C320629,24,443133.5N_AN_A130.2
5C321630,25,553133.5N_AN_A130.2
6C322630,26,663133.5N_AN_A130.2
7C429919,20,3377143.0N_AN_A144.2
8C430921,22,3387143.0N_AN_A144.2
9C423719,27,1399116.5N_AN_A109.7
10C424720,27,14109116.5N_AN_A109.7
11C425721,28,15119116.5N_AN_A109.7
12C426722,28,16129116.5N_AN_A109.7
13C427823,24,171313150.0N_AN_A147.6
14C428825,26,181413150.0N_AN_A147.6
15C4331131,32,29,30151539.6N_AN_A41.9
16O17527,12020N_AN_AN_AN_A
17O18528,22120N_AN_AN_AN_A
18Br134231616N_AN_AN_AN_A
19Br144241716N_AN_AN_AN_A
20Br154251816N_AN_AN_AN_A
21Br164261916N_AN_AN_AN_A
22H7331N_AN_A1.69N_AN_AN_A
23H8331N_AN_A1.69N_AN_AN_A
24H9331N_AN_A1.69N_AN_AN_A
25H10332N_AN_A1.69N_AN_AN_A
26H11332N_AN_A1.69N_AN_AN_A
27H12332N_AN_A1.69N_AN_AN_A
28H3219N_AN_A7.07N_AN_AN_A
29H4220N_AN_A7.07N_AN_AN_A
30H5221N_AN_A7.07N_AN_AN_A
31H6222N_AN_A7.07N_AN_AN_A
32H1117N_AN_A9.83N_AN_AN_A
33H2118N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:539.757080029
C13N14 Mass data:554.807402596
C12N15 Mass data:539.757080029
C13N15 Mass data:554.807402596

Miscellanea

Order_Status:DONE
Organism:map; rso; sak; fal; ko; mst; spd; cba; cbf; cbh; mpt
Location:Fridge C UW Box 6 D3
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: