2-Fluorophenyl isothiocyanate (HCID 97520)

Names & identifiers

Preferred name: 2-Fluorophenyl isothiocyanate
IUPAC: 1-fluoro-2-isothiocyanatobenzene
English name: 2-FLUOROPHENYL ISOTHIOCYANATE
Molecular formula: C7H4FNS
Molecular weight: 153.18

Names & synonyms

2-Fluorophenyl isothiocyanateo-Fluorophenyl isothiocyanateBenzene, 1-fluoro-2-isothiocyanato-EINECS 254-237-1NSC 129257DTXSID0068153RefChem:87181DTXCID3039587254-237-1OAGDRIUTLPDSMJ-UHFFFAOYSA-N38985-64-71-Fluoro-2-isothiocyanatobenzene

Show more names

TIMTEC-BB SBB0065462-Fluorphenyl isothiocyanate2-FluorophenylIsothiocyanate>1-fluoro-2-isothiocyanato-benzen2-Fluorophenyl isothiocyate, 99%2-Fluorophenyl isothiocyanate 98%2-Fluorophenyl isothiocyanate,98%

2-fluorophenylisothiocyanate1-fluoro-2-isothiocyanato-benzeneMFCD00004800Isothiocyanic Acid 2-Fluorophenyl EsterPHW4HDJ46TNSC-1292572-fluorobenzenisothiocyanateUNII-PHW4HDJ46T

Database identifiers

CAS: 38985-64-7
PubChem CID: 97520
DTXSID: DTXSID0068153
UNII: PHW4HDJ46T
EC Number: 254-237-1
Nikkaji: J319.884G

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 154

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 24 · 24-26°C
Boiling point: 104 °C · 104 °C (12 mmHg)
Density: 1.248 g/mL · 1.248 g/mL at 25 °C (lit.)
refractive index: 1.6254 · 1.6254
Flash point: 97 °C · 97°C
storage temp.: Refrigerator (+4°C)
form: clear liquid
Specific Gravity: 1.248 · 1.248
color: Colorless to Light yellow
Sensitive: Moisture Sensitive
BRN: 4176581 · 4176581
InChI: 1S/C7H4FNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey: OAGDRIUTLPDSMJ-UHFFFAOYSA-N
SMILES: Fc1ccccc1N=C=S
CAS DataBase Reference: 38985 · 38985-64-7(CAS DataBase Reference)
FDA UNII: 4 HDJ46T · PHW4HDJ46T
EPA Substance Registry System: o-Fluorophenyl isothiocyanate (38985-64-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 314 · H314-H335
Precautionary statements: 261 · P261-P271-P280-P301+P330+P331-P303+P361+P353-P305+P351+P338
target organs: Respiratory system
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,T,Xi,C
Risk Statements: 36 · 36/37/38-20/21/22-36/37-34
Safety Statements: 36 · 36/37/39-26-23-45-28-27
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
Hazard Note: Irritant/Toxic
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1BSTOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: 2810
hs_code: 29309090
risk_code: 36/37/38-20/21/22-36/37-34
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn,T,Xi,C
hazard_note: Irritant/Toxic
safety_code: 36/37/39-26-23-45-28-27
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
target organs: Respiratory system
Hazard statements: H314-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSTOT SE 3
Precautionary statements: P261-P271-P280-P301+P330+P331-P303+P361+P353-P305+P351+P338