Standard Compound Records

Database Entry: cq_06485

2D-Structure

3D-Structure

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Basic Information

Name:Benzonitrile;Phenyl cyanide;Cyanobenzene
Synonyms:Benzonitrile;Phenyl cyanide;Cyanobenzene;100-47-0;AI3-24184;BENZONITRILE;Benzene, cyano-;Benzenecarbonitrile;Benzenenitrile;Benzoic acid nitrile;Benzonitrile [UN2224] [Poison];CCRIS 3184;EINECS 202-855-7;Fenylkyanid [Czech];HSDB 45;NSC 8039;Phenylcyanide;UN2224;benzonitrile
Molecular Weight:103.1213
Formula:C7H5N
CAS:100-47-0
Isomeric SMILES:C1=CC=C(C=C1)C#N
Canonical SMILES:C1=CC=C(C=C1)C#N
InChI:InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
Experimental Water Solubility:2000 mg/L [RIDDICK,JA ET AL. (1986)]
Predicted Water Solubility:9.19 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.56 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.55 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C09814
PubChem SID:150579
PubChem CID:7505
ChemIDplus:000100470
CHEBI:27991
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0367|
BMRB ID:|Benzonitrile|

NMR related

MMCD Experimental_NMR: expnmr_00286 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3869,10,111133.0N_AN_AN_A
2C3978,11,222129.5N_AN_AN_A
3C31078,12,332129.5N_AN_AN_A
4C31189,13,444132.0N_AN_AN_A
5C312810,13,554132.0N_AN_AN_A
6C47513,666115.5N_AN_AN_A
7C413911,12,777112.5N_AN_AN_A
8N64788N_AN_AN_AN_A
9H118N_AN_A7.74N_AN_AN_A
10H229N_AN_A7.44N_AN_AN_A
11H3210N_AN_A7.44N_AN_AN_A
12H4311N_AN_A7.51N_AN_AN_A
13H5312N_AN_A7.51N_AN_AN_A

Mass Spectra related

C12N14 Mass data:103.042199166
C13N14 Mass data:110.06568303
C12N15 Mass data:104.039234059
C13N15 Mass data:111.062717923

Miscellanea

Order_Status:DONE
Organism:aci; ath; bbr; bja; bur; cal; cel; cvi; dcbr; dcgr; ddha; dkla; dkwa; dmgr; dsba; dsmi; dspd; dyli; eath; ebna; ecsi; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epta; esbi; esof; estu; etae; evvi; ezma; hma; map; mma; neu; noc; par; pfl; pha; rpa; rso; sce; sil; sme; tcr; zmo; aau; aeh; bam; bch; bcn; bma; bpm; bps; bte; bxe; dame; dbmo; dncr; eci; ecsv; emte; esja; espu; fal; jan; ko; lma; mmr; msm; mva; net; osa; pat; pen; pfo; pna; pol; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rxy; sit; syf; tbr; acr; afm; ani; aor; bbt; bra; cdf; ckl; daga; dcin; dfru; dme; har; mfa; mms; mpt; pap; pcr; pic; pmb; pmf; pmg; ppf; sfu; smd; swi; syr; syx
Location:
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: