Standard Compound Records

Database Entry: cq_10287

2D-Structure

3D-Structure

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Basic Information

Name:Epichlorohydrin;1-Chloro-2,3-epoxypropane
Synonyms:Epichlorohydrin;1-Chloro-2,3-epoxypropane;(Chloromethyl)ethylene oxide;1,2-Epoxy-3-chloropropane;1-Chloor-2,3-epoxy-propaan [Dutch];1-Chlor-2,3-epoxy-propan [German];1-Cloro-2,3-epossipropano [Italian];106-89-8;109351-74-8;13403-37-7;2,3-Epoxypropyl chloride;2-(Chloromethyl)oxirane;3-Chloro-1,2-epoxypropane;3-Chloro-1,2-propylene oxide;3-Chloropropene-1,2-oxide;3-Chloropropylene oxide;36250-81-4;5-17-01-00020 (Beilstein Handbook Reference);9009-12-5;AI3-03545;BRN 0079785;CCRIS 277;Caswell No. 424;Chloromethyloxirane;Chloropropylene oxide;EINECS 203-439-8;EPA Pesticide Chemical Code 097201;EPICHLOROHYDRIN;Epichloorhydrine [Dutch];Epichlorhydrin;Epichlorhydrine [French];Epichlorohydrin [UN2023] [Poison];Epichlorohydryna [Polish];Epichlorophydrin;Epicloridrina [Italian];Glycerol epichlorhydrin;Glycerol epichlorohydrin;Glycidyl chloride;HSDB 39;NCI-C07001;NSC 6747;Oxirane, (chloromethyl)-;Oxirane, 2-(chloromethyl);Propane, 1-chloro-2,3-epoxy-;RCRA waste no. U041;RCRA waste number U041;Skekhg;UN2023;alpha-Epichlorohydrin;epi-Chlorohydrin;2-(chloromethyl)oxirane;(RS)-3-Chloro-1,2-epoxypropane;(chloromethyl) Ethylene oxide;(chloromethyl)-Oxirane;1-Chloro-2,3-epoxy propone;2-(chloromethyl) Oxirane;3-Chloro-propylene oxide;Allyl chloride oxide;Chloro-1,2-epoxypropane;Chloro-1,2-propylene oxide;Chloro-2,3-epoxypropane;Chloromethyl;chloromethyl) Oxirane;Chloropropene-1,2-oxide;Chloropropyl epoxide;Chloropropylene;DL-a-Epichlorohydrin;ECH;EPI;Epoxy-3-chloropropane;Epoxypropyl chloride;gamma-Chloropropylene oxide
Molecular Weight:92.5242
Formula:C3H5ClO
CAS:106-89-8;109351-74-8;13403-37-7;36250-81-4;9009-12-5
Isomeric SMILES:C1C(O1)CCl
Canonical SMILES:C1C(O1)CCl
InChI:InChI=1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1
Experimental Water Solubility:6.59E+004 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:3.60 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.45 [DENEER,JW ET AL. (1988)]
Predicted LogP(octanol-water):0.37 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14449
PubChem SID:150934
PubChem CID:7835
ChemIDplus:000106898
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0077|
BMRB ID:|epichlorohydrin|

NMR related

MMCD Experimental_NMR: expnmr_00735 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1Cl64844N_AN_AN_AN_A
2C2866,10,1,21147.1N_AN_A44.92
3C31088,9,7,53351.3N_AN_A51.17
4C29710,7,3,42245.0N_AN_A46.78
5O7510,955N_AN_AN_AN_A
6H118N_AN_A3.385N_AN_A3.53
7H218N_AN_A3.635N_AN_A3.53
8H5310N_AN_A2.85N_AN_A3.20
9H329N_AN_A2.375N_AN_A2.65
10H429N_AN_A2.625N_AN_A2.85

Mass Spectra related

C12N14 Mass data:92.0028924926
C13N14 Mass data:95.012957006
C12N15 Mass data:92.0028924926
C13N15 Mass data:95.012957006

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:|cq_19638|
Comments: