Standard Compound Records

Database Entry: cq_03784

2D-Structure

3D-Structure

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Basic Information

Name:trans-1,3-Dichloropropene;trans-3-Chloroallyl chloride
Synonyms:trans-1,3-Dichloropropene;trans-3-Chloroallyl chloride;10061-02-6;C06609;1,3-dichloroprop-1-ene;(E)-1,3-dichloro-1-Propene;E-1,3-Dichloropropene;trans-1,3-dichloro-1-propene;trans-1,3-dichloropropylene;(E)-1,3-dichloroprop-1-ene
Molecular Weight:110.96986
Formula:C3H4Cl2
CAS:10061-02-6
Isomeric SMILES:C(\C=C\Cl)Cl
Canonical SMILES:C(C=CCl)Cl
InChI:InChI=1/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+
Experimental Water Solubility:2800 mg/L [VERSCHUEREN,K (2001)]
Predicted Water Solubility:2.32 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.03 [TOMLIN,C (1997)]
Predicted LogP(octanol-water):2.07 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06609
PubChem SID:8835
PubChem CID:24726
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0611|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3877,9,211129.0N_AN_A128.7
2C3768,5,122122.0N_AN_A122.8
3Cl54744N_AN_AN_AN_A
4Cl65955N_AN_AN_AN_A
5C2988,6,3,43344.2N_AN_A40.6
6H339N_AN_A4.05N_AN_AN_A
7H439N_AN_A4.05N_AN_AN_A
8H228N_AN_A6.11N_AN_AN_A
9H117N_AN_A6.38N_AN_AN_A

Mass Spectra related

C12N14 Mass data:109.969005548
C13N14 Mass data:112.979070062
C12N15 Mass data:109.969005548
C13N15 Mass data:112.979070062

Miscellanea

Order_Status:DONE
Organism:atc; atu; ava; bja; bur; cbu; ccr; cps; daga; dcin; dkwa; egma; egra; ehvu; eosa; eppa; esbi; estu; evvi; map; mbo; mlo; mpa; mtc; mtu; nfa; ppr; rba; sma; son; xac; xcb; xcc; xfa; xft; xoo; abo; azo; dmgr; ecsv; espu; hch; hne; ko; mav; msm; pat; ret; rha; syf; xcv; afw; bbt; bra; cbd; eli; mbb; mgi; sdn; sen; sfr; shn; sru; xom
Location:Fridge C UW Box 4 J2
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:|cq_03785|
Comments: