Standard Compound Records

Database Entry: cq_06486

2D-Structure

3D-Structure

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Basic Information

Name:Benzamide
Synonyms:Benzamide;27208-38-4;4-09-00-00725 (Beilstein Handbook Reference);55-21-0;AI3-01031;Amid kyseliny benzoove [Czech];BENZAMIDE;BRN 0385876;Benzenecarboxamide;Benzoic acid amide;Benzoylamide;CCRIS 4594;EINECS 200-227-7;HSDB 6360;NSC 3114;Phenylcarboxamide;Phenylcarboxyamide;benzamide;Phenyl Carboxyamide
Molecular Weight:121.13658
Formula:C7H7NO
CAS:27208-38-4;55-21-0
Isomeric SMILES:C1=CC=C(C=C1)C(=O)N
Canonical SMILES:C1=CC=C(C=C1)C(=O)N
InChI:InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
Experimental Water Solubility:1.35E+004 mg/L [SEIDELL,A (1941)]
Predicted Water Solubility:8.78 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.64 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.51 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C09815
PubChem SID:148736
PubChem CID:2331
ChemIDplus:000055210
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0368|
BMRB ID:|benzamide|

NMR related

MMCD Experimental_NMR: expnmr_00682 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C310711,12,311132.0N_AN_A131.2
2C311810,13,422129.0N_AN_A128.2
3C312810,14,532129.0N_AN_A128.2
4C313911,16,644127.5N_AN_A127.4
5C314912,16,754127.5N_AN_A127.4
6C4161113,14,1566134.0N_AN_A134.3
7C4151016,9,877168.0N_AN_A168.2
8N9615,1,288N_AN_AN_AN_A
9O851599N_AN_AN_AN_A
10H3210N_AN_A7.7N_AN_AN_A
11H4311N_AN_A7.54N_AN_AN_A
12H5312N_AN_A7.54N_AN_AN_A
13H6413N_AN_A7.95N_AN_AN_A
14H7414N_AN_A7.95N_AN_AN_A
15H119N_AN_A7.85N_AN_AN_A
16H219N_AN_A7.85N_AN_AN_A

Mass Spectra related

C12N14 Mass data:121.052763852
C13N14 Mass data:128.076247717
C12N15 Mass data:122.049798745
C13N15 Mass data:129.07328261

Miscellanea

Order_Status:DONE
Organism:aci; ana; ape; ava; baa; ban; bar; bat; bbr; bca; bce; bcz; bja; bme; bpa; bpe; btk; bur; cal; cjk; daga; dar; ddha; dkwa; dmgr; dra; dsba; dsmi; dspd; dvu; dyli; ecsi; egma; ehvu; esbi; ezma; hpj; hpy; lic; lil; lla; lpf; lpn; lpp; map; mbo; mle; mlo; mpa; mtc; mtu; nfa; noc; nph; nwi; pae; pfo; plu; psb; psp; ps; rpa; rsp; sce; sil; sma; sme; sso; syn; tfu; ype; aau; aav; aba; abo; ace; ade; ajs; art; azo; bam; bch; bcn; bma; bpm; bps; bte; bxe; csa; dame; dge; dkla; dvl; ecc; eci; ecp; esja; fal; fra; gbe; gka; hac; hha; hpa; ko; lwe; maq; mes; mgm; mhu; mkm; mmc; mmr; msm; mva; pcr; pde; pen; pna; pol; pst; rde; reh; ret; reu; rha; rle; rme; rpb; rpc; rpd; rru; rxy; sit; sru; sus; ter; acr; afm; afw; amt; ani; bbt; bra; bvi; cbe; csc; cth; dbmo; dcbr; dme; drm; gur; har; hne; jan; mbb; mbn; mfa; mgi; mjl; mmw; mpt; oan; pau; pic; pla; pnu; ppf; prw; pvi; rrs; rsh; rsq; sen; smd; spo; swi; tet; vei; xau
Location:Fridge C UW Box 5 J5
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: