Standard Compound Records

Database Entry: cq_03868

2D-Structure

3D-Structure

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Basic Information

Name:Fluoren-9-ol;9-Fluorenol;9-Hydroxyfluorene;Diphenylene carbinol
Synonyms:Fluoren-9-ol;9-Fluorenol;9-Hydroxyfluorene;Diphenylene carbinol;1689-64-1;9H-Fluoren-9-ol;EINECS 216-879-0;Fluorenol;NSC 5320;9H-fluoren-9-ol
Molecular Weight:182.2179
Formula:C13H10O
CAS:1689-64-1
Isomeric SMILES:C1=CC=C2C(=C1)C(C3=CC=CC=C32)O
Canonical SMILES:C1=CC=C2C(=C1)C(C3=CC=CC=C32)O
InChI:InChI=1/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H
Experimental Water Solubility:
Predicted Water Solubility:105 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.71 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06711
PubChem SID:216554
PubChem CID:74318
ChemIDplus:001689641
CHEBI:16904
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0389|
BMRB ID:|9_hydroxyfluorene|

NMR related

MMCD Experimental_NMR: expnmr_00587 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C312814,16,211127.0N_AN_A129.2
2C313815,17,321127.0N_AN_A129.2
3C314912,18,433128.0N_AN_A128.2
4C315913,19,543128.0N_AN_A128.2
5C3161012,20,655128.5N_AN_A120.5
6C3171013,21,765128.5N_AN_A120.5
7C3181114,22,877128.5N_AN_A125.9
8C3191115,23,987128.5N_AN_A125.9
9C4201216,21,2299141.0N_AN_A140.8
10C4211217,20,23109141.0N_AN_A140.8
11C4221318,20,241111149.0N_AN_A147.9
12C4231319,21,241211149.0N_AN_A147.9
13C3241422,23,11,10131387.0N_AN_A75.3
14O11724,11414N_AN_AN_AN_A
15H10624N_AN_A5.6N_AN_A5.55
16H2212N_AN_A7.38N_AN_A7.37
17H3213N_AN_A7.38N_AN_A7.37
18H4314N_AN_A7.28N_AN_A7.30
19H5315N_AN_A7.28N_AN_A7.30
20H6416N_AN_A7.84N_AN_A7.63
21H7417N_AN_A7.84N_AN_A7.63
22H8518N_AN_A7.55N_AN_A7.62
23H9519N_AN_A7.55N_AN_A7.62
24H1111N_AN_A5.94N_AN_AN_A

Mass Spectra related

C12N14 Mass data:182.073164943
C13N14 Mass data:195.116777835
C12N15 Mass data:182.073164943
C13N15 Mass data:195.116777835

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 B4
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: