Benzoyl isothiocyanate

HCID 68284CAS 532-55-8
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(N=C=S)c1ccccc1
InChIKey
CPEKAXYCDKETEN-UHFFFAOYSA-N
Molecular formula
C8H5NOS
Average molar mass
163.2 g/mol
Monoisotopic mass
163.00918478

Names & identifiers

Preferred name
Benzoyl isothiocyanate
IUPAC
benzoyl isothiocyanate
English name
Benzoyl isothiocyanate
Molecular formula
C8H5NOS
Molecular weight
163.2

Names & synonyms

Benzoyl isothiocyanate532-55-8Benzoylthiocarbimiden-benzoyl isothiocyanateBenzoic acid, anhydride with HNCSBenzoic acid, anhydride with isothiocyanic acidUNII-U8J7Q32B86U8J7Q32B86EINECS 208-540-0NSC 29259NSC-29259DTXSID00201257
Show more names
BenzoylisothiocyanteBenzoylisothiocyanatEpinastine Impurity 29N-BENZOYLISOTHIOCYANATEBenzoylIsothiocyanate>Benzoyl isothiocyate, 98%Chloropyramine Impurity 3
BENZOYL ISOTHIOCYANATE [MI]ISOTHIOCYANIC ACID, ANHYDRIDE WITH BENZOIC ACIDRefChem:118782DTXCID00123748208-540-0CPEKAXYCDKETEN-UHFFFAOYSA-NBenzoylisothiocyanateIsothiocyanic Acid Benzoyl Ester

Database identifiers

CAS
532-55-8
PubChem CID
68284
DTXSID
DTXSID00201257
UNII
U8J7Q32B86
EC Number
208-540-0
Nikkaji
J6.990F

Properties

Computed structural properties

XLogP
3.2
Topological polar surface area
61.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
11

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point
128 °C · 128 °C
Boiling point
128 · 128-131 °C/15 mmHg (lit.)
Density
1.214 g/mL · 1.214 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.6354(lit.)
Flash point
230 °F · >230 °F
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (87.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzoyl isothiocyanate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (87.8%)

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
T
ridadr
UN 2810 6.1/PG 3
hs_code
29309070
risk_code
25-32-36-43-42/43-36/37/38-20/21/22

Chemistry & industry

Applications · 2 items

DescriptionBenzoyl isothiocyanate is a chemical compound commonly used in organic synthesis and as a reagent in the pharmaceutical industry. It finds applications in producing dyes, pesticides, and pharmaceutical intermediates. Safety precautions must be taken when handling this compound as it can irritate the skin, eyes, and respiratory system. It should be stored in a tightly sealed container from heat sources or open flames. Proper ventilation and personal protective equipment such as gloves and goggles should be used during handling. Benzoyl isothiocyanate may have environmental impacts if not properly disposed of according to local regulations. Not for human consumption.

UsesBenzoyl isothiocyanate has been used in the preparation of:1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea, new thiourea derivativeguanine

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

Related reactions

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Linked notes

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