Standard Compound Records

Database Entry: cq_09945

2D-Structure

3D-Structure

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Basic Information

Name:2-Naphthoic acid;2-Naphthalenecarboxylic acid;beta-Naphthoic acid
Synonyms:2-Naphthoic acid;2-Naphthalenecarboxylic acid;beta-Naphthoic acid;2-Carboxynaphthalene;2-Maythic acid;4-09-00-02414 (Beilstein Handbook Reference);93-09-4;AI3-16903;BRN 0972039;EINECS 202-217-8;Isonaphthoic acid;NAPHTHALENE-2-CARBOXYLIC ACID;NSC 59901;Naphthalene-beta-carboxylic acid;ne-2-carboxylic acid;naphthalene-2-carboxylic acid
Molecular Weight:172.18002
Formula:C11H8O2
CAS:93-09-4
Isomeric SMILES:C1=CC=C2C=C(C=CC2=C1)C(=O)O
Canonical SMILES:C1=CC=C2C=C(C=CC2=C1)C(=O)O
InChI:InChI=1/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)
Experimental Water Solubility:47 mg/L [CHEM INSPECT TEST INST (1992)]
Predicted Water Solubility:6.85 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.28 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-2.99 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14101
PubChem SID:150159
PubChem CID:7123
ChemIDplus:000093094
CHEBI:36106
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0702|
BMRB ID:|2_naphthoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00707 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3111112,14,211128.5N_AN_A129.1
2C3121211,15,322127.0N_AN_A127.6
3C3141411,20,533128.0N_AN_A128.6
4C3151512,21,644129.5N_AN_A130.1
5C3161613,20,755128.5N_AN_A129.0
6C3131316,19,466126.0N_AN_A126.2
7C3171721,19,877129.5N_AN_A131.8
8C4202014,16,2188135.5N_AN_A136.4
9C4212115,17,2099132.5N_AN_A133.5
10C4191913,17,181010128.5N_AN_A128.8
11C4181819,10,91111169.5N_AN_A168.0
12O101018,11212N_AN_AN_AN_A
13O99181312N_AN_AN_AN_A
14H2211N_AN_A7.59N_AN_AN_A
15H3312N_AN_A7.59N_AN_AN_A
16H5514N_AN_A8.01N_AN_AN_A
17H6615N_AN_A7.67N_AN_AN_A
18H7716N_AN_A8.01N_AN_AN_A
19H4413N_AN_A8.33N_AN_AN_A
20H8817N_AN_A8.59N_AN_AN_A
21H1110N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:172.052429501
C13N14 Mass data:183.089332717
C12N15 Mass data:172.052429501
C13N15 Mass data:183.089332717

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 6 E1
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: