Standard Compound Records

Database Entry: cq_03950

2D-Structure

3D-Structure

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Basic Information

Name:Nitrobenzene;Nitrobenzol
Synonyms:Nitrobenzene;Nitrobenzol;98-95-3;AI3-01239;Benzene, nitro-;CCRIS 2841;Caswell No. 600;EINECS 202-716-0;EPA Pesticide Chemical Code 056501;Essence of mirbane;HSDB 104;Mirbane oil;Mononitrobenzene;NCI-C60082;NITROBENZENE;NSC 9573;Nitrobenzeen [Dutch];Nitrobenzen [Polish];Nitrobenzene [UN1662] [Poison];Oil of mirbane;Oil of myrbane;RCRA waste no. U169;RCRA waste number U169;UN1662;p-Nitrobenzene;nitrobenzene;Essence of Myrbane;nitro-Benzene
Molecular Weight:123.1094
Formula:C6H5NO2
CAS:98-95-3
Isomeric SMILES:C1=CC=C(C=C1)[N+](=O)[O-]
Canonical SMILES:C1=CC=C(C=C1)[N+](=O)[O-]
InChI:InChI=1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
Experimental Water Solubility:2090 mg/L [BANERJEE,S ET AL. (1980)]
Predicted Water Solubility:1.15 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.85 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.89 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06813
PubChem SID:150482
PubChem CID:7416
ChemIDplus:000098953
CHEBI:27798
HMDB:
PDB Component ID:|NBZ|
MetaCyc ID:
UM-BBD ID:|c0313|
BMRB ID:|nitrobenzene|

NMR related

MMCD Experimental_NMR: expnmr_00690 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3869,10,211135.0N_AN_A134.5
2C3978,11,322129.5N_AN_A129.3
3C31078,12,432129.5N_AN_A129.3
4C31189,13,544124.0N_AN_A123.4
5C312810,13,654124.0N_AN_A123.4
6C413911,12,1466148.0N_AN_A148.2
7N141013,1,777N_AN_AN_AN_A
8O111488N_AN_AN_AN_A
9O751498N_AN_AN_AN_A
10H228N_AN_A7.45N_AN_A7.68
11H339N_AN_A7.52N_AN_A7.53
12H4310N_AN_A7.52N_AN_A7.53
13H5411N_AN_A8.19N_AN_A8.21
14H6412N_AN_A8.19N_AN_A8.21

Mass Spectra related

C12N14 Mass data:123.03202841
C13N14 Mass data:129.052157437
C12N15 Mass data:124.029063303
C13N15 Mass data:130.04919233

Miscellanea

Order_Status:DONE
Organism:map; ko; abo; afm; ana; aor; atc; ath; atu; azo; baa; ban; bar; bat; bay; bba; bbr; bbt; bca; bce; bcl; bcz; bja; bld; bli; bmb; bme; bmf; bms; bpl; bpm; bra; bsu; btk; bxe; cbo; ccr; cef; cel; cgb; cgl; cjk; cme; cmi; cne; daga; dame; dbmo; dcbr; dcin; dcnb; ddi; dfru; dme; dncr; eath; eba; ebna; ece; ecs; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emte; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fal; fra; ftf; ftu; ftw; gfo; gvi; hwa; lma; lsa; lsl; mav; mbb; mbo; mca; mle; mlo; mpa; msm; mtc; mtu; nar; nfa; oih; osa; pae; pat; pen; plu; pmt; pol; ppu; psp; rba; rde; reh; ret; rfr; rha; rme; rpa; rpb; rpc; rpd; rpe; rso; rsp; sco; sen; sfv; sil; sma; sme; spa; spb; sph; spi; spj; spk; spo; spz; sto; syc; syd; sye; syf; syg; syn; syr; syw; syx; tbr; tcr; tfu; xac; xcb; xcc; xcv; xfa; xft
Location:Fridge C UW Box 5 D3
Isomer:
Salt:
Data Source:kegg;pdb;um-bbd
Similar Structure:
Comments: