12385-08-9 ((Benzenediol)

CAS号:
12385-08-9
英文名称:
Benzenediol
分子式:
C6H6O2
分子量:
110.110641956329

Benzenediol(12385-08-9)名称与标识符

名称

英文别名:
Benzenediol;benzene-1,2-diol;Dihydroxybenzene;Catechin (phenol);MFCD00002188;C01785;1,2-Benzenediol-1,2,3,4,5,6-13C6;MLS002303022;alpha-hydroxyphenol;2-hydroxyphenol;s6305;Durafur developer C;Pelagol Grey C;benzene diol;NCGC00091262-03;1,2-Dihydroxybenzene 1000 microg/mL in Dichloromethane;Catechol (Pyrocatechol; Benzene-1,2-diol);C.I. 76500;UNII-LF3AJ089DQ;Lopac0_000280;ortho-Dihydroxybenzene;ortho-diphenol;SDCCGSBI-0050268.P002;NCGC00253952-01;PYROCATECHOL [INCI];o-Phenylenediol;BRN 0471401;CCG-204375;CHEMBL280998;Tox21_300153;Pyrocatechinic acidPyrocatechol;pyrocatechin;HMS3373K16;Tox21_500280;Kachin;NCGC00015283-05;CAQ;EINECS 204-427-5;o-Dioxybenzene;HSDB 1436;BS-20054;AKOS000119002;A804599;Phthalhydroquinone;Pyrocatechol, p.a., 99.0%;NCGC00260965-01;Catechol-pyrocatechol;CHEBI:18135;EC 204-427-5;FT-0606411;NCGC00015283-03;Oxyphenic acid;Tox21_202317;EN300-19426;Catechol (phenol);C.I. Oxidation Base 26;SCHEMBL18351;WLN: QR BQ;InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8;C.I.-76500;NCGC00015283-02;Z104473810;SR-01000075791-1;Fouramine PCH;o-Dihydroxybenzene;Pyrokatechin;W-109068;HMS2233A17;BIDD:ER0327;Pyrokatechol [Czech];AI3-03995;26982-53-6;o-dihydroxy-benzene;NSC 1573;1,2-benzenediol;CI 76500;AB-131/40235236;P0317;BP-21156;PYROCATECHOL [MI];NCGC00259866-01;Pyrocatechol, purified by sublimation, >=99.5%;1,2-Dihydroxybenzene, ReagentPlus(R), >=99%;C 9510;o-Hydroxyphenol;DB02232;bmse000385;Katechol [Czech];HMS3260H22;NCGC00015283-01;ortho-Phenylenediol;Durafur Developer CFouramine PCH;NCGC00015283-10;1,2-dihydroxybenzene;CATECHOL [IARC];ortho-Hydroxyphenol;o-Benzenediol;Pyrocatechol, plant cell culture tested, BioReagent, >=99%, powder;NCGC00091262-01;NS00007130;LP00280;C00090;1,2-Dihydroxybenzene-d6;1,2-Dihydroxybenzene, XI;NCGC00015283-06;Pyrokatechin [Czech];Pyrocatechinic acid;F0001-0332;o-Diphenol;4k7i;ortho-Benzenediol;CATECHOL [VANDF];o-Hydroquinone;CATECHOL [HSDB];Pyrocatechol, certified reference material, TraceCERT(R);2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-,(2R-trans)-;MLS002153385;Pyrocatechine;1,?2-?Benzenediol;pyrocatechol;SR-01000075791;Lopac-C-9510;NCGC00015283-08;NCI-C55856;Fourrine 68;BDBM26188;Benzene, o-dihydroxy-;ortho-Dioxybenzene;DTXCID30257;P0567;1,2-Benzenediol; Catechol;catechol;D91943;CCRIS 741;EU-0100280;Phthalic alcohol;ortho-Hydroquinone;CI Oxidation Base 26;NSC1573;Oxyphenate;DTXSID3020257;ortho-Quinol;3fw4;NCGC00091262-02;4oow;1,2-benzenedio;12385-08-9;NCGC00015283-07;LF3AJ089DQ;120-80-9;NSC-1573;Benzene-1,2-diol (Pyrocatechol);Q282440;NCGC00015283-04;CAS-120-80-9;Pyrocatechol, >=99%;phenol derivative, 2;AC-34196;Pyrokatechol;Katechol;SMR000326660;

标识符

InChIKey:
YCIMNLLNPGFGHC-UHFFFAOYSA-N
Inchi:
1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
SMILES:
OC1C=CC=CC=1O

Benzenediol(12385-08-9)物化性质

实验特性

  • LogP : log Kow = 0.88
  • PSA : 40.46
  • 折射率 : Index of refraction: 1.604 at 25 °C
  • 沸点 : 245.5 deg C at 760 mm Hg; sublimes
  • 熔点 : 105 deg C
  • 闪点 : 261 °F (NTP, 1992)
  • 密度 : 3.79 (NTP, 1992) (Relative to Air)

计算特性

  • 精确分子量 : 110.03678
  • 氢键供体数量 : 2
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 0
  • 同位素质量 : 110.036779
  • 重原子数量 : 8
  • 复杂度 : 62.9
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 0.9
  • 拓扑分子极性表面积 : 40.5