Mercaptobenzothiazole - Materials / Alfa Chemistry

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Mercaptobenzothiazole

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Catalog Number

ACMA00016612

Product Name

Mercaptobenzothiazole

Category

Polymers

Description

2-mercaptobenzothiazole is a pale yellow to tan crystalline powder with a disagreeable odor. (NTP, 1992);DryPowder; DryPowder, PelletsLargeCrystals, OtherSolid; OtherSolid; PelletsLargeCrystals;Solid;CRYSTALS WITH CHARACTERISTIC ODOUR.

IUPAC Name

3H-1,3-benzothiazole-2-thione

Molecular Weight

167.3g/mol

Molecular Formula

C7H5NS2;C6H4SNCSH;C7H5NS2;C7H5NS2

Canonical SMILES

C1=CC=C2C(=C1)NC(=S)S2

InChI

InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

InChI Key

YXIWHUQXZSMYRE-UHFFFAOYSA-N

Boiling Point

Decomposes (NTP, 1992);Not determinable experimentally by EU Method A.2 (Boiling Temperature) due to overlapping endothermic and exothermic reactions.

Melting Point

351 to 358 °F (NTP, 1992);181.0 °C;180.2-181.7 °C;177-179°C;180-182 °C

Flash Point

392 °F (NTP, 1992);243 °C

Density

1.42 at 68 °F (NTP, 1992);1.42 g/cu cm at 20 °C;1.42 g/cm³

Solubility

less than 1 mg/mL at 66° F (NTP, 1992);6.58e-04 M;In water at 25 °C, 51 mg/L (pH 5), 118 mg/L (pH 7), 900 mg/L (pH 9);In pure water, 120 mg/L at 24 °C; in buffered creek water at 24 °C, 190 mg/L (pH 6.5), 230 mg/l (pH 7.5), 260 mg/L (pH 8.5);Solubility at 25 °C (g/100 mL) in alcohol: 2.0; ether 1.0; acetone 10.0; benzene 1.0; carbon tetrachloride <0.2; naphtha <0.5. Moderately soluble in glacial acetic acid. Soluble in alkalies and alkali carbonate solutions;Soluble in dilute caustic soda, alcohol, acetone, benzene, chloroform; insoluble in water and gasoline.;SOL IN HOT ACETIC ACID;MORE SOL IN CRUDE SWEAT THAN IN WATER;0.12 mg/mL at 24 °C;Solubility in water, g/100ml at 20 °C: 0.01 (very poor)

Color/Form

Pale, yellow monoclinic needles or leaflets;Yellowish powder;Pale yellow monoclinic needles from alcohol or methanol;Cream to light yellow solid

Complexity

158

Covalently-Bonded Unit Count

EC Number

205-736-8

Exact Mass

166.986342g/mol

Formal Charge

Heavy Atom Count

ICSC Number

1183

Log P

2.42 (LogP);log Kow = 2.41;2.42;2.41

MeSH Entry Terms

2-mercaptobenzothiazole;2-thiobenzothiazole;captax;captax, bismuth(+3) salt;captax, cobalt(+2) salt;captax, copper(+2) salt;captax, lead(+2) salt;captax, mercury (+2) salt;captax, potassium salt;captax, silver(+1) salt;captax, sodium salt;captax, zinc salt;mebetizol

Monoisotopic Mass

166.986342g/mol

NSC Number

2041

Odor

Disagreeable odor;Distinctive odor (depends on degree of purification)

Other Experimental

CONVERSION FACTOR: 6.83 MG/CU M= 1 PPM;MP: 170-173 °C /Technical mercaptobenzothiazole/;Light yellow powder; specific gravity: 1.70 @ 25 °C/4 °C. /Zinc salt of mercaptobenzothiazole/;Henry's Law constant = 4.1X10-11 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 4.1X10-11 cu-cm/mol-sec at 25 °C (est)

Rotatable Bond Count

RTECS Number

DL6475000

UNII

5RLR54Z22K

UN Number

2811;3077;1228

Vapor Pressure

2.25X10-8 mm Hg at 20 °C; <1.9X10-6 mm Hg at 25 °C

XLogP3

2.4

MSDS