3-Chlorophenyl isothiocyanate (HCID 75449)

Names & identifiers

Preferred name: 3-Chlorophenyl isothiocyanate
IUPAC: 1-chloro-3-isothiocyanatobenzene
English name: 3-Chlorophenyl isothiocyanate
Molecular formula: C7H4ClNS
Molecular weight: 169.63

Names & synonyms

3-Chlorophenyl isothiocyanateRefChem:5005062392-68-91-Chloro-3-isothiocyanatobenzene3-ChlorophenylisothiocyanateBenzene, 1-chloro-3-isothiocyanato-Isothiocyanic acid, 3-chlorophenyl ester1-Chloro-3-isothiocyanato-benzeneMFCD00004805Isothiocyanic acid, m-chlorophenyl esterm-chlorophenyl isothiocyanate3-chlorobenzenisothiocyanate

Show more names

TIMTEC-BB SBB0065883-Chlorophenyl isothiocyate, 98%3-Chlorophenylisothiocyanate,98%3-Chlorophenyl isothiocyanate 98%isothiocyanicacid,m-chlorophenylesterisothiocyanicacid,3-chlorophenylester

NSC 132371BRN 0636856WLN: SCNR CG3-12-00-01317 (Beilstein Handbook Reference)SCHEMBL1808433-chloro phenyl isothiocyanateSCHEMBL29609574WGXCKFMVBAOIFH-UHFFFAOYSA-

Database identifiers

CAS: 2392-68-9
PubChem CID: 75449
DTXSID: DTXSID20178634
EC Number: 627-851-6
Nikkaji: J41.133G

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 154

Physicochemical properties

Boiling point: 249 · 249-250 °C
Density: 1.292 · 1.292
refractive index: 1.658 · 1.658-1.66
Flash point: 110 °C · >110°C
storage temp.: 2 · 2-8°C, stored under nitrogen
form: liquid
Specific Gravity: 1.292 · 1.292
Appearance: Colorless to light yellow Liquid
Water Solubility: 33.93 mg/L · 33.93mg/L(25 ºC)
Sensitive: Moisture Sensitive
BRN: 636856 · 636856
InChI: InChI=1S/C7H4ClNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey: WGXCKFMVBAOIFH-UHFFFAOYSA-N
SMILES: C1(Cl)=CC=CC(N=C=S)=C1
CAS DataBase Reference: 2392 · 2392-68-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: T,Xn
Risk Statements: 42 · 42-36/37/38-23/24/25-20/21/22
Safety Statements: 45 · 45-36/37/39-26-37/39
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
RTECS: 8474500 · NX8474500
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 100 ml · 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: NX8474500
ridadr: 2810
hs_code: 29309090
risk_code: 42-36/37/38-23/24/25-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T,Xn
safety_code: 45-36/37/39-26-37/39
hazard_class: 8
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3-Chlorophenyl isothiocyanate has been used in the synthesis of:2-[(3-chlorophenyl)amino]naphtho[2,1-b]furo-5H-[3,2-d][1,3,4]thiadiazolo[3,2-i]pyrimidin-5-one(S)-N-[3-{N-(3-chlorophenyl)-4-(3-fluorophenyl)piperazine]-1-carbothioamido}-2-oxooxazolidin-5-yl)methyl]acetamide