29962-76-3 ((Naphthalene,isothiocyanato- (9CI))

CAS号:
29962-76-3
英文名称:
Naphthalene,isothiocyanato- (9CI)
分子式:
C11H7NS
分子量:
185.244981050491

Naphthalene,isothiocyanato- (9CI)(29962-76-3)名称与标识符

名称

英文别名:
Naphthalene,isothiocyanato- (9CI);1-isothiocyanatonaphthalene;Isothiocyanatonaphthalene;Isothiocyanic acid, 1-naphthyl ester;a-naphthylisothiocyanate;MFCD00003882;FT-0632371;NCGC00091213-02;Z57358335;I0190;Q4545797;1-naphtylisothiocyanate;1-naphthalenylisothiocyanate;EINECS 208-990-8;NS00033239;NCGC00091213-03;1-Naphthyl isothiocyanate, for HPLC derivatization, >=98.5% (HPLC and GC);1-Naftylisothiokyanat;1-Naphthylisothiocyanate;NAPHTHYL ISOTHIOCYANATE, 1-;CAS-551-06-4;alpha-naphylisothiocyanate;HG44814A3V;.alpha.-Naphthysothiocyanate;.alpha.-Naphthylisothiocyanate;BDBM50237618;BRN 0637868;AI3-28260;AKOS000212299;1-Naphthyl isothiocyanate, 95%;BP-11139;Isothiocyanic Acid 1-Naphthyl Ester;Naphthalene, 1-isothiocyanato-;1-Naphthyl isothiocyanate;29962-76-3;alpha-Naphthysothiocyanate;WLN: L66J BNCS;EINECS 249-976-1;4-12-00-03094 (Beilstein Handbook Reference);551-06-4;CHEMBL1381098;NSC89741;VS-03391;Tox21_200329;PD074994;EN300-18199;A830490;SCHEMBL419795;ANIT;.alpha.-Naphthyl isothiocyanate;D91098;ANI;1-NAPHTHYLISOTHIOCYANATE [MI];alpha-Naphthyl isothiocyanate;CCRIS 4678;alpha-Naphthylisothiocyanate;CHEBI:35455;1-Naphthalene isothiocyanate;ZINCFLUORIDETETRAHYDRATE;NCGC00091213-01;NCGC00257883-01;Kesscocide;1-Naftylisothiokyanat [Czech];UNII-HG44814A3V;NSC 89741;Naphthalene, isothiocyanato-;1-Isothiocyanatenaphthalene;DTXSID8025703;1-Isothiocyanate-naphthalene;1-isothiocyanato-naphthalene;DTXCID105703;W-203079;(1-naphthyl)isothiocyanate;NSC-89741;A-Naphthyl isothiocyanate;J-200035;

标识符

InChIKey:
JBDOSUUXMYMWQH-UHFFFAOYSA-N
Inchi:
1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
SMILES:
S=C=NC1C=CC=C2C=CC=CC2=1

Naphthalene,isothiocyanato- (9CI)(29962-76-3)物化性质

实验特性

  • PSA : 12.36
  • 折射率 : 1.622
  • 沸点 : 339.3°Cat760mmHg
  • 熔点 : 136 °F (NTP, 1992)
  • 闪点 : 167.2°C
  • 密度 : 1.11

计算特性

  • 精确分子量 : 185.03001
  • 氢键供体数量 : 0
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 1
  • 同位素质量 : 185.02992
  • 重原子数量 : 13
  • 复杂度 : 220
  • 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) : 4.3
  • 拓扑分子极性表面积 : 44.4

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