Standard Compound Records

Database Entry: cq_03899

2D-Structure

3D-Structure

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Basic Information

Name:2-Chloroethanol;Ethylene chlorohydrin;Glycol chlorohydrin
Synonyms:2-Chloroethanol;Ethylene chlorohydrin;Glycol chlorohydrin;107-07-3;1867-09-0;2-CHLOROETHANOL;2-Chloorethanol [Dutch];2-Chloraethanol [German];2-Chlorethanol [German];2-Chloro-1-ethanol;2-Chloro-1-hydroxyethane;2-Chloroethyl alcohol;2-Cloroetanolo [Italian];2-Hydroxyethyl chloride;2-Monochloroethanol;4-01-00-01372 (Beilstein Handbook Reference);AI3-52326;Aethylenechlorhydrin [German];BRN 0878139;CCRIS 859;Chloroethanol;Chloroethylowy alkohol [Polish];EINECS 203-459-7;Ethanol, 2-chloro-;Ethene, chlorohydrin;Ethylchlorohydrin;Ethyleen-chloorhydrine [Dutch];Ethylene chlorhydrin;Ethylene chlorohydrin [UN1135] [Poison];Ethylene glycol, chlorohydrin;Glicol monocloridrina [Italian];Glycol monochlorohydrin;Glycolmonochloorhydrine [Dutch];Glycomonochlorhydrin;HSDB 426;Monochlorhydrine du glycol [French];NCI-C50135;NSC 122289;UN1135;beta-Chloroethyl alcohol;beta-Hydroxyethyl chloride;delta-Chloroethanol;delta-Chloroethanolchloroethylowy alkohol [Polish];2-chloroethanol
Molecular Weight:80.5135
Formula:C2H5ClO
CAS:107-07-3;1867-09-0
Isomeric SMILES:C(CCl)O
Canonical SMILES:C(CCl)O
InChI:InChI=1/C2H5ClO/c3-1-2-4/h4H,1-2H2
Experimental Water Solubility:1E+006 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:496.44 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.03 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.00 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06753
PubChem SID:150951
PubChem CID:34
ChemIDplus:000107073
CHEBI:28200
HMDB:
PDB Component ID:
MetaCyc ID:|2-CHLOROETHANOL|
UM-BBD ID:|c0005|
BMRB ID:|2_chloroethanol|

NMR related

MMCD Experimental_NMR: expnmr_00478 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1Cl64833N_AN_AN_AN_A
2C2866,9,2,31145.5N_AN_A46.6
3C2978,7,4,52263.3N_AN_A62.9
4O759,144N_AN_AN_AN_A
5H228N_AN_A3.57N_AN_AN_A
6H328N_AN_A3.57N_AN_AN_A
7H439N_AN_A3.81N_AN_AN_A
8H539N_AN_A3.81N_AN_AN_A
9H117N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:80.0028924926
C13N14 Mass data:82.0096021682
C12N15 Mass data:80.0028924926
C13N15 Mass data:82.0096021682

Miscellanea

Order_Status:DONE
Organism:atc; atu; ava; bja; bur; ccr; cps; daga; dar; dcin; dkwa; egma; egra; ehvu; eosa; eppa; esbi; estu; evvi; gox; map; mbo; mlo; mpa; mtc; mtu; nfa; pae; pfl; ppr; ppu; rba; rsp; sil; sma; sme; son; xac; xcb; xcc; xcv; xoo; abo; azo; bxe; dmgr; ecsv; espu; gbe; hch; hne; ko; mav; msm; pat; rde; ret; reu; rha; rpc; syf; anae240017; asp76114; avar240292; babo262698; bbro518; bjap224911; bmal243160; bmel359391; bpar519; bper520; bpse28450; bsui204722; caulo; cpel335992; ctet212717; cvio243365; ecol83334-1; frant; hmar272569; lint189518; lpla220668; mlot381; mtbcdc; nfar247156; nsp103690; paer287; ppro298386; psp117; reut264198; save227882; scoe1902; selo1140; smel382; spom246200; ssol2287; tthe300852; xaxo190486; xcam314565; xfas183190; bbt; bra; mbb; mgi; mpt; rpe; sdn; sen; sfr; shn; sru; xom
Location:Fridge C UW Box 5 C7
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: