Standard Compound Records

Database Entry: cq_03766

2D-Structure

3D-Structure

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Basic Information

Name:Biphenyl;Phenylbenzene;1,1'-Biphenyl;1,1'-Diphenyl
Synonyms:Biphenyl;Phenylbenzene;1,1'-Biphenyl;1,1'-Diphenyl;56481-93-7;72931-46-5;92-52-4;AI3-00036;Bibenzene;Biphenyl [BSI:ISO];CCRIS 935;CP 390;Carolid AL;Caswell No. 087;DIPHENYL;EINECS 202-163-5;EPA Pesticide Chemical Code 017002;FEMA No. 3129;HSDB 530;Lemonene;MCS 1572;NSC 14916;Phenador-X;Tetrosin LY;Xenene;phenylbenzene;PHPH
Molecular Weight:154.2078
Formula:C12H10
CAS:56481-93-7;72931-46-5;92-52-4
Isomeric SMILES:C1=CC=C(C=C1)C2=CC=CC=C2
Canonical SMILES:C1=CC=C(C=C1)C2=CC=CC=C2
InChI:InChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
Experimental Water Solubility:6.94 mg/L [PEARLMAN,RS ET AL. (1984)]
Predicted Water Solubility:0.02 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.98 [SANGSTER (1993)]
Predicted LogP(octanol-water):4.02 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06588
PubChem SID:150129
PubChem CID:7095
ChemIDplus:000092524
CHEBI:17097
HMDB:
PDB Component ID:|BNL|
MetaCyc ID:|BIPHENYL|
UM-BBD ID:|c0371|
BMRB ID:|biphenyl|

NMR related

MMCD Experimental_NMR: expnmr_00529 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C311413,14,111127.5N_AN_A126.9
2C312415,16,221127.5N_AN_A126.9
3C313511,17,333129.5N_AN_A128.7
4C314511,18,443129.5N_AN_A128.7
5C315512,19,553129.5N_AN_A128.7
6C316512,20,663129.5N_AN_A128.7
7C317613,21,777128.0N_AN_A127.2
8C318614,21,887128.0N_AN_A127.2
9C319615,22,997128.0N_AN_A127.2
10C320616,22,10107128.0N_AN_A127.2
11C421717,18,221111136.5N_AN_A141.4
12C422719,20,211211136.5N_AN_A141.4
13H1111N_AN_A7.48N_AN_AN_A
14H2112N_AN_A7.48N_AN_AN_A
15H3213N_AN_A7.46N_AN_AN_A
16H4214N_AN_A7.46N_AN_AN_A
17H5215N_AN_A7.46N_AN_AN_A
18H6216N_AN_A7.46N_AN_AN_A
19H7317N_AN_A7.75N_AN_AN_A
20H8318N_AN_A7.75N_AN_AN_A
21H9319N_AN_A7.75N_AN_AN_A
22H10320N_AN_A7.75N_AN_AN_A

Mass Spectra related

C12N14 Mass data:154.078250321
C13N14 Mass data:166.118508375
C12N15 Mass data:154.078250321
C13N15 Mass data:166.118508375

Miscellanea

Order_Status:DONE
Organism:bur; map; bxe; ko; rha; sthe292459
Location:Fridge C UW Box 4 I4
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:
Comments: