Standard Compound Records

Database Entry: cq_02231

2D-Structure

3D-Structure

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Basic Information

Name:4-Hydroxyphenylacetonitrile;4-Hydroxybenzyl cyanide
Synonyms:4-Hydroxyphenylacetonitrile;4-Hydroxybenzyl cyanide;(4-Hydroxyphenyl)acetonitrile;14191-95-8;4-10-00-00554 (Beilstein Handbook Reference);4-HYDROXYBENZYLCYANIDE;4-Hydroxybenzeneacetonitrile;Acetonitrile, (p-hydroxyphenyl)-;BRN 1934470;Benzeneacetonitrile, 4-hydroxy- (9CI);EINECS 238-046-0;NSC 76080;p-Hydroxybenzyl cyanide;p-Hydroxyphenylacetonitrile;2-(4-hydroxyphenyl)acetonitrile;2-(4-hydroxyphenyl)ethanenitrile
Molecular Weight:133.14728
Formula:C8H7NO
CAS:14191-95-8
Isomeric SMILES:C1=CC(=CC=C1CC#N)O
Canonical SMILES:C1=CC(=CC=C1CC#N)O
InChI:InChI=1/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
Experimental Water Solubility:
Predicted Water Solubility:2.2E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.08 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C03766
PubChem SID:169255
PubChem CID:26548
ChemIDplus:014191958
CHEBI:16667
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00441 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C313911,16,411130.0N_AN_A130.2
2C314912,16,521130.0N_AN_A130.2
3C311813,15,233115.0N_AN_A116.9
4C312814,15,343115.0N_AN_A116.9
5C2171210,16,6,75522.9N_AN_A22.7
6C410717,866118.0N_AN_A120.0
7C4161113,14,1777124.0N_AN_A122.5
8C4151011,12,988158.0N_AN_A158.1
9N851099N_AN_AN_AN_A
10O9615,11010N_AN_AN_AN_A
11H6417N_AN_A3.67N_AN_AN_A
12H7417N_AN_A3.67N_AN_AN_A
13H4313N_AN_A6.89N_AN_AN_A
14H5314N_AN_A6.89N_AN_AN_A
15H2211N_AN_A6.61N_AN_AN_A
16H3212N_AN_A6.61N_AN_AN_A
17H119N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:133.052763852
C13N14 Mass data:141.079602554
C12N15 Mass data:134.049798745
C13N15 Mass data:142.076637448

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; bbr; bce; bcl; bcz; bja; bld; bme; bpa; bpe; bps; cgl; chy; cne; cta; ctc; dtni; dvu; eca; ecc; ece; ecj; eco; ecs; fnu; ftu; hal; hma; lpn; lpp; mac; map; mba; mja; mka; mmp; mth; nfa; pab; pgi; pha; pmu; ppu; psp; rba; reu; rpa; rso; rsp; sak; sec; sfl; sfx; sil; spb; spt; spz; stm; stt; sty; tfu; vf; yps
Location:Fridge C UW Box 3 J5
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: