Standard Compound Records

Database Entry: cq_01843

2D-Structure

3D-Structure

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Basic Information

Name:2-Carboxybenzaldehyde;Phthalaldehydic acid;o-Formylbenzoic acid
Synonyms:2-Carboxybenzaldehyde;Phthalaldehydic acid;o-Formylbenzoic acid;119-67-5;2-Formylbenzoic acid;4-10-00-02748 (Beilstein Handbook Reference);BRN 0742381;Benzoic acid, 2-formyl-;EINECS 204-342-3;NSC 5045;PHTHALALDEHYDIC ACID;o-Carboxybenzaldehyde;2-formylbenzoic acid;2-methanoylbenzoic acid
Molecular Weight:150.13144
Formula:C8H6O3
CAS:119-67-5
Isomeric SMILES:C1=CC=C(C(=C1)C=O)C(=O)O
Canonical SMILES:C1=CC=C(C(=C1)C=O)C(=O)O
InChI:InChI=1/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)
Experimental Water Solubility:
Predicted Water Solubility:2.66E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.25 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C03057
PubChem SID:151555
PubChem CID:8406
ChemIDplus:000119675
CHEBI:17605
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0448|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00439 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3111112,13,311134.5N_AN_AN_A
2C3121211,14,422134.5N_AN_AN_A
3C3131311,16,533130.0N_AN_AN_A
4C3141412,17,644131.0N_AN_AN_A
5C3101016,7,255191.0N_AN_AN_A
6C4161613,10,1766137.0N_AN_AN_A
7C4171714,16,1577132.5N_AN_AN_A
8C4151517,9,888169.5N_AN_AN_A
9O9915,11010N_AN_AN_AN_A
10O771099N_AN_AN_AN_A
11O88151110N_AN_AN_AN_A
12H3311N_AN_A7.79N_AN_AN_A
13H4412N_AN_A7.75N_AN_AN_A
14H5513N_AN_A8.02N_AN_AN_A
15H6614N_AN_A8.32N_AN_AN_A
16H2210N_AN_A10.25N_AN_AN_A
17H119N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:150.031694059
C13N14 Mass data:158.058532761
C12N15 Mass data:150.031694059
C13N15 Mass data:158.058532761

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; bba; bbr; bma; bmb; bme; bms; bps; ccr; cgb; cgl; chy; cjk; cps; cta; cte; cvi; daga; dame; deh; det; dfru; dme; dmgr; dncr; dvu; dyli; ecc; ece; ecj; eco; ecs; gsu; gvi; hma; ilo; lpf; lpn; lpp; map; mbo; mpa; mtu; ngo; nma; nme; nph; oih; pfl; pha; ppu; psb; psp; pst; rba; rpa; rso; rsp; sak; sec; s; l; sme; spt; stm; stt; sty; tvo; vfi; xac; xcb; xcc; zmo; aau; abo; aha; aph; azo; bci; bmf; bpm; bte; btl; bxe; cff; cno; cya; cyb; ech; emte; fal; fth; gfo; hac; hch; hne; hpa; hwa; ko; lwe; mav; mes; mge; msm; mst; mxa; nse; pen; pol; reh; ret; reu; rha; saa; sao; sat; sil; spd; sru; tbr; afm; ani; aor; bay; bbk; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbd; cbf; cbh; ccv; cha; cjd; cjj; ckl; cmi; fps; ftw; hbu; mbb; mms; mpt; pap; rde; rme; sen; sit; ypi
Location:Fridge C UW Box 3 G5
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: