Standard Compound Records

Database Entry: cq_00564

2D-Structure

3D-Structure

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Basic Information

Name:Naphthalene
Synonyms:Naphthalene;72931-45-4;91-20-3;AI3-00278;Albocarbon;CCRIS 1838;Camphor tar;Caswell No. 587;Dezodorator;EINECS 202-049-5;EPA Pesticide Chemical Code 055801;HSDB 184;Mighty 150;Mighty RD1;Moth balls;Moth flakes;NAPHTHALENE;NCI-C52904;NSC 37565;Naftalen [Polish];Naphtalene [ISO:French];Naphthalene (molten);Naphthalene [BSI:ISO];Naphthalene, crude or refined;Naphthalene, crude or refined [UN1334] [Flammable solid];Naphthalene, molten;Naphthalene, molten [UN2304] [Flammable solid];Naphthalene, pure;Naphthalin;Naphthaline;Naphthene;RCRA waste no. U165;RCRA waste number U165;Tar camphor;UN1334;UN2304;White tar;naphthalene;naphthalene-ring;Mothballs
Molecular Weight:128.17052
Formula:C10H8
CAS:72931-45-4;91-20-3
Isomeric SMILES:C1=CC=C2C=CC=CC2=C1
Canonical SMILES:C1=CC=C2C=CC=CC2=C1
InChI:InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
Experimental Water Solubility:31 mg/L [PEARLMAN,RS ET AL. (1984)]
Predicted Water Solubility:0.07 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.30 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.33 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00829
PubChem SID:150071
PubChem CID:931
ChemIDplus:000091203
CHEBI:16482
HMDB:
PDB Component ID:|NPY|
MetaCyc ID:|NAPHTHALENE|
UM-BBD ID:|c0333|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C39310,13,111127.5N_AN_A125.6
2C31039,14,221127.5N_AN_A125.6
3C311312,15,331127.5N_AN_A125.6
4C312311,16,441127.5N_AN_A125.6
5C31349,17,555127.5N_AN_A127.7
6C314410,18,665127.5N_AN_A127.7
7C315411,17,775127.5N_AN_A127.7
8C316412,18,885127.5N_AN_A127.7
9C417513,15,1899133.5N_AN_A133.3
10C418514,16,17109133.5N_AN_A133.3
11H119N_AN_A7.69N_AN_A7.38
12H2110N_AN_A7.69N_AN_A7.38
13H3111N_AN_A7.69N_AN_A7.38
14H4112N_AN_A7.69N_AN_A7.38
15H5213N_AN_A7.67N_AN_A7.68
16H6214N_AN_A7.67N_AN_A7.68
17H7215N_AN_A7.67N_AN_A7.68
18H8216N_AN_A7.67N_AN_A7.68

Mass Spectra related

C12N14 Mass data:128.062600257
C13N14 Mass data:138.096148635
C12N15 Mass data:128.062600257
C13N15 Mass data:138.096148635

Miscellanea

Order_Status:DONE
Organism:bur; map; azo; bta; dame; dfru; dre; dtni; ecsv; emte; espu; hsa; ko; mmu; osa; ptr; rno; ssc; bmal243160; bpse28450; frant; hpy; mlot381; pfa; afm; cfa; gga; spu
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:
Comments: