Standard Compound Records

Database Entry: cq_03901

2D-Structure

3D-Structure

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Basic Information

Name:Chloroacetic acid;Chloroethanoic acid
Synonyms:Chloroacetic acid;Chloroethanoic acid;3926-62-3;4-02-00-00474 (Beilstein Handbook Reference);79-11-8;AI3-25035;Acetic acid, chloro-;Acide chloracetique [French];Acide chloracetique [ISO-French];Acide chloroacetique [French];Acide monochloracetique [French];Acidomonocloroacetico [Italian];BRN 0605438;CCRIS 2117;CHLOROACETIC ACID;Caswell No. 179B;Chloracetic acid;Chloroacetic acid (80% or less);Chloroacetic acid [BSI:ISO];Chloroacetic acid solution;Chloroacetic acid, molten [UN3250] [Poison];Chloroacetic acid, solid [UN1751] [Poison];Chloroacetic acid, solution [UN1750] [Poison];EINECS 201-178-4;EPA Pesticide Chemical Code 279400;HSDB 939;Kyselina chloroctova [Czech];MCA;Monochloorazijnzuur [Dutch];Monochloracetic acid;Monochloressigsaeure [German];Monochloroacetic acid;Monochloroacetic acid [BSI:ISO];Monochloroethanoic acid;NCI-C60231;NSC 142;UN1750;UN1751;UN3250;2-chloroacetic acid;2-chloroethanoic acid;chloroacetate
Molecular Weight:94.49702
Formula:C2H3ClO2
CAS:3926-62-3;79-11-8
Isomeric SMILES:C(C(=O)O)Cl
Canonical SMILES:C(C(=O)O)Cl
InChI:InChI=1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.47 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06755
PubChem SID:149550
PubChem CID:300
ChemIDplus:000079118
CHEBI:27869
HMDB:
PDB Component ID:
MetaCyc ID:|CHLOROACETIC-ACID|
UM-BBD ID:|c0007|
BMRB ID:|chloroacetic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00484 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O657,144N_AN_AN_AN_A
2C4766,5,822171.5N_AN_AN_A
3O54754N_AN_AN_AN_A
4C2877,4,2,31142.6N_AN_AN_A
5Cl43833N_AN_AN_AN_A
6H228N_AN_A4.32N_AN_A4.16
7H328N_AN_A4.32N_AN_A4.16
8H116N_AN_A12.35N_AN_A11.24

Mass Spectra related

C12N14 Mass data:93.9821570505
C13N14 Mass data:95.9888667261
C12N15 Mass data:93.9821570505
C13N15 Mass data:95.9888667261

Miscellanea

Order_Status:DONE
Organism:atc; atu; ava; baa; ban; bar; bat; bca; bce; bcz; bja; bld; bli; bma; bmb; bme; bms; bps; btk; bur; ccr; cps; ctc; daga; dar; dcin; dkwa; dmgr; dncr; eba; eca; egma; egra; ehvu; elco; emtr; eosa; eppa; esbi; estu; evvi; ezma; gox; hma; ilo; lic; lil; map; mbo; mja; mlo; mpa; mtc; mtu; nfa; pab; pae; pfl; pfu; pha; pho; ppr; ppu; psp; rba; reu; rpa; rso; rsp; sai; sil; sma; sme; son; sso; ssp; sto; tko; xac; xcb; xcc; xcv; xoo; aba; abo; ade; azo; bam; bbr; bch; bcn; bmf; bpa; bpe; bpm; bte; btl; bxe; cac; csa; cvi; ecsv; espu; gbe; gfo; hch; hwa; ko; lsa; mag; mav; mmc; msm; nar; par; pat; pcr; pfo; pol; psb; rde; ret; rfr; rha; rme; rpb; rpc; rpd; rxy; sco; sru; sus; 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; acr; afm; ani; aor; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; dcnb; dsy; har; llm; lsl; mbb; mgi; mms; mpt; pap; pau; pmf; pna; pnu; rpe; sdn; sen; sfr; shn; sit; smd; xom
Location:Fridge C UW Box 5 C6
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: drug