Standard Compound Records

Database Entry: cq_00594

2D-Structure

3D-Structure

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Basic Information

Name:4-Nitrophenol;p-Nitrophenol;PNP;Niphen;4-Hydroxynitrobenzene
Synonyms:4-Nitrophenol;p-Nitrophenol;PNP;Niphen;4-Hydroxynitrobenzene;100-02-7;22098-38-0;4-NITROPHENOL;4-Nitrofenol [Dutch];57936-22-8;64047-79-6;64047-80-9;64047-81-0;64047-82-1;64047-83-2;64070-86-6;824-78-2;AI3-04856;CCRIS 2316;Caswell No. 603;EINECS 202-811-7;EPA Pesticide Chemical Code 056301;HSDB 1157;NCI-C55992;NSC 1317;Paranitrofenol [Dutch];Paranitrofenolo [Italian];Paranitrophenol;Paranitrophenol [French,German];Phenol, 4-nitro-;Phenol, p-nitro-;RCRA waste no. U170;RCRA waste number U170;UN1663;p-Hydroxynitrobenzene;p-Nitrofenol [Czech];p-Nitrophenol [UN1663] [Poison];4-nitrophenol;HMDB01232;;1-Hydroxy-4-nitrobenzene;4-Nitrofenol;4-nitro-Phenol;Mononitrophenol;Paranitrofenol;Paranitrofenolo;UN 1663;p-Nitrofenol;p-nitro-Phenol
Molecular Weight:139.1088
Formula:C6H5NO3
CAS:100-02-7;22098-38-0;57936-22-8;64047-79-6;64047-80-9;64047-81-0;64047-82-1;64047-83-2;64070-86-6;824-78-2
Isomeric SMILES:C1=CC(=CC=C1[N+](=O)[O-])O
Canonical SMILES:C1=CC(=CC=C1[N+](=O)[O-])O
InChI:InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
Experimental Water Solubility:11.6 mg/mL [SCHWARZENBACH,RP et al.(1988)]
Predicted Water Solubility:3.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.91 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.93 [Predicted by ALOGPS]; 1.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00870
PubChem SID:150548
PubChem CID:980
ChemIDplus:000100027
CHEBI:16836
HMDB:|HMDB01232|
PDB Component ID:|NPO|
MetaCyc ID:|P-NITROPHENOL|
UM-BBD ID:|c0086|
BMRB ID:|4_nitrophenol|

NMR related

MMCD Experimental_NMR: expnmr_00247 ||

HMDB_EXPERIMENTAL_HSQC: HMDB01232||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C31189,14,511125.5N_AN_A126.4
2C312810,14,621125.5N_AN_A126.4
3C39711,13,333117.0N_AN_A115.9
4C310712,13,443117.0N_AN_A115.9
5C4141011,12,1555140.5N_AN_A141.7
6C41399,10,866164.5N_AN_A161.5
7N151114,1,777N_AN_AN_AN_A
8O8613,288N_AN_AN_AN_A
9O111599N_AN_AN_AN_A
10O7515109N_AN_AN_AN_A
11H5411N_AN_A8.14N_AN_AN_A
12H6412N_AN_A8.14N_AN_AN_A
13H339N_AN_A6.99N_AN_AN_A
14H4310N_AN_A6.99N_AN_AN_A
15H228N_AN_A9.83N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01232||

C12N14 Mass data:139.026943032
C13N14 Mass data:145.047072059
C12N15 Mass data:140.023977925
C13N15 Mass data:146.044106952

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; bur; cal; cbu; ccr; cef; cel; cgb; cgl; cjk; cme; cne; cps; ctc; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; kwa; dme; dmgr; dncr; dpyo; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gka; gox; gvi; hal; hma; hsa; ilo; lic; lil; mac; map; mba; m; o; mca; mja; mlo; mma; mmu; mpa; mtc; mtu; nfa; noc; nph; oih; pab; pae; pfa; pfl; pfu; pgi; pha; pho; plu; pmt; pmu; ppr; ppu; psb; psp; pto; rba; reu; rno; rpa; rso; rsp; sai; sce; sco; sec; sep; ser; sfl; sfx; sil; sma; sme; son; spa; spb; spo; spt; spz; sso; ssp; stm; sto; stt; sty; syc; syn; syw; tcr; tel; tfu; t; o; tma; tte; tth; ttj; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; abo; ade; aha; aph; azo; bam; bch; bfr; bmf; bpm; bta; bte; btl; bxe; chu; dde; dkwa; ech; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; hch; hne; hso; hwa; ko; lma; lsa; lsl; mav; mbo; mkm; mmc; mmr; msm; osa; pat; pca; pde; pin; ppd; ptr; rde; reh; ret; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sak; saz; sbo; sdy; sfr; she; shm; sph; spi; spj; spk; sru; ssc; ssn; ter; tko; xla; xtr; ypa; ypn; aful2234; aper56636; bhal86665; ctet212717; fnuc190304; gkau235909; human; lxyl281090; mtbcdc; pacn267747; psp117; psp264201; spyo295319; ssol2287; sthe292459; aba; acr; afm; afw; ajs; ani; aor; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; cbo; cfa; dge; dno; dpkn; dps; dsy; ecv; eli; ent; fjo; ftw; gga; har; kra; llm; mbb; mfa; mjl; mms; mmw; mpt; oan; ots; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pna; pnu; sbl; sbm; sdn; sen; sfv; shn; slo; smd; spu; sun; swi; syr; syx; tbr; tet; vei; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: