苯并噻唑

Description

Benzothiazole is identified by CAS 95-16-9, molecular formula C7H5NS and molecular weight 135.01 g/mol. UNII G5BW2593EP; ChEBI 45993; InChIKey IOJUPLGTWVMSFF-UHFFFAOYSA-N. Boiling Point: 227-228 °C AT 765 MM HG; Boiling Point: 231.00 to 233.00 °C. @ 760.00 mm Hg; Boiling Point: 231 °C.

Identification

CAS Registry Number	95-16-9
PubChem CID	7222
Molecular formula	C7H5NS
Molecular weight	135.01 g/mol
IUPAC name	1,3-benzothiazole
InChIKey	IOJUPLGTWVMSFF-UHFFFAOYSA-N
UNII (FDA)	G5BW2593EP
ChEBI ID	CHEBI:45993
FEMA number	3256
JECFA number	1040

Computed Descriptors

Molecular Weight	135.19
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	135.01427034
Monoisotopic Mass	135.01427034
Topological Polar Surface Area	41.1
Heavy Atom Count	9
Formal Charge	0

Physical & Chemical Properties

Boiling Point	227-228 °C AT 765 MM HG
Boiling Point	231.00 to 233.00 °C. @ 760.00 mm Hg
Boiling Point	231 °C
Boiling Point	231 °C @760 [mm Hg]
Melting Point	2 °C
Solubility	4.3 mg/mL at 25 °C
Density	1.246 AT 20 °C/4 °C
Density	1.236-1.240
Density	1.238 @25 °C
Vapor Pressure	0.01 [mmHg]

Physical description & handling notes

• Liquid
• Yellow liquid with an unpleasant odor; mp = 2 deg C; [HSDB] Colorless liquid; [Alfa Aesar MSDS]
• Clear to amber liquid; quinoline-like, rubbery odour
• Yellow liquid
• ODOR SIMILAR TO THAT OF QUINOLINE
• Unpleasant odor

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Nut, Rubber No safety concern at current levels of intake when used as a flavouring agent

GHS Hazard Classification

Reported hazard statements	H301, H311 (10.2%), H302 (11.8%), H319 (88.3%), H332 (88.2%), H402, H412, H310

Documented Uses

• Used as a flavor, antimicrobial agent, and component of cyanine dyes; Derivatives used as rubber accelerators; [HSDB] Used in organic synthesis; [Merck Index]
• FLAVORING SUBSTANCE OR ADJUVANT
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Processing aids not otherwise specified
• PREPD FROM N,N-DIMETHYLANILINE & SULFUR: KNOWLES, WATT, J ORG CHEM 7, 56 (1942).

Synonyms

BENZOTHIAZOLE; 95-16-9; 1,3-Benzothiazole; Benzosulfonazole; 1-Thia-3-azaindene; Vangard BT; USAF EK-4812; FEMA No. 3256; FEMA Number 3256; DTXSID7024586; O-2857; CHEBI:45993; G5BW2593EP; NSC-8040; DTXCID204586; RefChem:118563

Frequently Asked Questions

What are the CAS number and molecular formula of Benzothiazole?

CAS 95-16-9; molecular formula C7H5NS; molecular weight 135.01 g/mol.

What other names is Benzothiazole known by?

BENZOTHIAZOLE, 95-16-9, 1,3-Benzothiazole, Benzosulfonazole, 1-Thia-3-azaindene, Vangard BT.

What is the regulatory status of Benzothiazole?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is Benzothiazole classified as hazardous?

Hazard statements reported: H301, H311, H302, H319, H332.

What are the key physical properties of Benzothiazole?

Boiling Point: 227-228 °C AT 765 MM HG; Boiling Point: 231.00 to 233.00 °C. @ 760.00 mm Hg; Boiling Point: 231 °C; Boiling Point: 231 °C @760 [mm Hg].

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.