Standard Compound Records

Database Entry: cq_03789

2D-Structure

3D-Structure

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Basic Information

Name:trans-3-Chloroacrylic acid
Synonyms:trans-3-Chloroacrylic acid;2345-61-1;C06614;3-chloroacrylic acid;3-chloroprop-2-enoic acid
Molecular Weight:106.50772
Formula:C3H3ClO2
CAS:2345-61-1
Isomeric SMILES:C(=C\Cl)/C(=O)O
Canonical SMILES:C(=CCl)C(=O)O
InChI:InChI=1/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+
Experimental Water Solubility:
Predicted Water Solubility:5.76E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.80 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06614
PubChem SID:8840
PubChem CID:638124
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0620|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3889,7,311123.5N_AN_A125.2
2C4998,6,533170.5N_AN_A166.4
3C3778,4,222143.5N_AN_A137.0
4O669,155N_AN_AN_AN_A
5O55965N_AN_AN_AN_A
6Cl44744N_AN_AN_AN_A
7H338N_AN_A6.4N_AN_AN_A
8H227N_AN_A7.74N_AN_AN_A
9H116N_AN_A12.55N_AN_AN_A

Mass Spectra related

C12N14 Mass data:105.982157051
C13N14 Mass data:108.992221564
C12N15 Mass data:105.982157051
C13N15 Mass data:108.992221564

Miscellanea

Order_Status:DONE
Organism:bcz; bme; ctc; eath; ecsi; egma; egra; ehvu; emtr; eosa; esbi; estu; etae; evvi; ezma; map; mma; pfl; rba; rpa; sme; abo; btl; bxe; eci; hpa; ko; lwe; pfo; ret; rha; afm; dame; ftw; pen; sen
Location:Fridge C UW Box 5 A7
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:|cq_03790|
Comments: