Isothiocyanic acid, o-chlorobenzyl ester

HCID 29351

Basic information

CAS
18967-44-7
Standard SMILES
S=C=NCc1ccccc1Cl
InChIKey
RMVDNJDSLXQPAV-UHFFFAOYSA-N
Molecular formula
C8H6ClNS
Average molar mass
183.66 g/mol
Monoisotopic mass
182.9909481

Names & identifiers

Preferred name
Isothiocyanic acid, o-chlorobenzyl ester
IUPAC
1-chloro-2-(isothiocyanatomethyl)benzene
English name
2-Chlorobenzyl isothiocyanate
Molecular formula
C8H6ClNS
Molecular weight
183.66

Names & synonyms

2-Chlorobenzyl isothiocyanate18967-44-71-Chloro-2-(isothiocyanatomethyl)benzeneBenzene, 1-chloro-2-(isothiocyanatomethyl)-ISOTHIOCYANIC ACID, o-CHLOROBENZYL ESTER8JLA99K9EBNSC 221237BRN 2936688NSC-221237DTXSID30172380RefChem:792371DTXCID4094871
Show more names
o-Chlorobenzyl isothiocyanate2-Chlorobenzyl thiocyate, 98%2-Chlorobenzyl isothiocyate, 98%FLC 2-Chlorobenzyl Isothiocyanateisothiocyanicacid,o-chlorobenzylester
Benzene, 1-chloro-2-(isothiocyanatomethyl)-(9CI)MFCD00041110NSC221237WLN: SCN1R BGUNII-8JLA99K9EB2-ChlorobenzylisothiocyanateSCHEMBL1457250(2-chlorophenyl)methanisothiocyanate

Database identifiers

CAS
18967-44-7
PubChem CID
29351
DTXSID
DTXSID30172380
UNII
8JLA99K9EB
EC Number
670-490-4
Nikkaji
J41.136A

Properties

Computed structural properties

XLogP
3.9
Topological polar surface area
44.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
11

Physicochemical properties

Boiling point
138 °C · 138 °C
Density
1 · 1,26 g/cm3
refractive index
1.614 · 1.6140
Flash point
137 · 137-138°C/6mm
Water Solubility
It hydrolyzes in water.
Sensitive
Moisture Sensitive

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal];H314 (80%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H331 (80%): Toxic if inhaled [Danger Acute toxicity, inhalation];H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (20%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%);Acute Tox. 4 (100%);Skin Irrit. 2 (20%);Eye Irrit. 2 (20%);Acute Tox. 4 (20%);STOT SE 3 (20%)

Safety data

rtecs
NX8460000
ridadr
2810
Signal word
Warning
Symbol(GHS)
GHS05,GHS06
hazard_code
T
hazard_class
6.1

Chemistry & industry

Applications

Uses2-Chlorobenzyl isothiocyanate is used as pharmaceutical intermediate.

Suppliers19 total

上海策嵘生物科技有限公司[email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
阿法埃莎(中国)化学有限公司400-6106006 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]

Related reactions

3 records

Compound notes

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