Standard Compound Records

Database Entry: cq_04647

2D-Structure

3D-Structure

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Basic Information

Name:Fluorene;Diphenylenemethane;2,2'-Methylenebiphenyl
Synonyms:Fluorene;Diphenylenemethane;2,2'-Methylenebiphenyl;2,3-Benzindene;84987-80-4;86-73-7;9H-Fluorene;AI3-09074;CCRIS 947;EINECS 201-695-5;FLUORENE;HSDB 2165;Methane, diphenylene-;NSC 6787;o-Biphenylenemethane;o-Biphenylmethane;9H-fluorene;alpha-diphenylenemethane-9H-fluorene
Molecular Weight:166.2185
Formula:C13H10
CAS:84987-80-4;86-73-7
Isomeric SMILES:C1C2=CC=CC=C2C3=CC=CC=C31
Canonical SMILES:C1C2=CC=CC=C2C3=CC=CC=C31
InChI:InChI=1/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
Experimental Water Solubility:1.69 mg/L [MAY,WE & WASIK,SP (1978)]
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.18 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):4.26 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07715
PubChem SID:149857
PubChem CID:6853
ChemIDplus:000086737
CHEBI:28266
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0388|
BMRB ID:|fluorene|

NMR related

MMCD Experimental_NMR: expnmr_00547 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C313711,17,311128.0N_AN_A126.5
2C314712,18,421128.0N_AN_A126.5
3C311613,15,133127.0N_AN_A126.7
4C312614,16,243127.0N_AN_A126.7
5C317913,21,755128.5N_AN_A124.8
6C318914,22,865128.5N_AN_A124.8
7C315811,19,577128.5N_AN_A119.1
8C316812,20,687128.5N_AN_A119.1
9C2231221,22,9,109944.5N_AN_A36.8
10C4211117,23,191010143.0N_AN_A143.2
11C4221118,23,201110143.0N_AN_A143.2
12C4191015,21,201212141.0N_AN_A141.6
13C4201016,22,191312141.0N_AN_A141.6
14H9523N_AN_A4.12N_AN_AN_A
15H10523N_AN_A4.12N_AN_AN_A
16H3213N_AN_A7.28N_AN_AN_A
17H4214N_AN_A7.28N_AN_AN_A
18H1111N_AN_A7.38N_AN_AN_A
19H2112N_AN_A7.38N_AN_AN_A
20H7417N_AN_A7.55N_AN_AN_A
21H8418N_AN_A7.55N_AN_AN_A
22H5315N_AN_A7.84N_AN_AN_A
23H6316N_AN_A7.84N_AN_AN_A

Mass Spectra related

C12N14 Mass data:166.078250321
C13N14 Mass data:179.121863212
C12N15 Mass data:166.078250321
C13N15 Mass data:179.121863212

Miscellanea

Order_Status:DONE
Organism:ana; atc; ath; atu; bbr; bca; bcl; bja; bld; bli; bmb; bme; bms; bpe; bsu; bur; ccr; cef; cel; cgb; cgl; cne; daga; dame; dbmo; dcbr; dcin; dcnb; ddha; ddi; ddpo; dfru; dme; dmgr; dncr; dtni; eath; eba; ecsi; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; eppa; epta; esbi; esof; estu; etae; evvi; ezma; vi; map; mbo; mlo; mpa; mtc; mtu; nfa; nph; oih; plu; pmt; ppu; psp; rba; rpa; rso; rsp; sco; sil; sma; sme; spa; spb; spo; spz; sto; syc; syn; syw; xac; xcb; xcc; abo; azo; bmf; bpm; bxe; emte; fal; fra; gfo; gvi; hwa; ko; lsa; mav; msm; osa; pen; pol; rde; reh; ret; rfr; rha; rme; rpb; rpc; sph; spi; spj; spk; syd; sye; syf; syg; xcv; afm; aor; bbt; bpl; bra; cbo; cmi; ece; ecs; ftw; mbb; rpd; rpe; sen; syr; syx
Location:Fridge C UW Box 5 G2
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: