CAS 2557-77-9 m-Fluorobenzenethiol (HCID 75710)

Names & identifiers

Preferred name: m-Fluorobenzenethiol
IUPAC: 3-fluorobenzenethiol
English name: 3-Fluorothiophenol
Molecular formula: C6H5FS
Molecular weight: 128.17

Names & synonyms

3-Fluorothiophenol2557-77-9m-FluorobenzenethiolEINECS 219-876-2DTXSID10180261RefChem:800366DTXCID20102752219-876-23-Fluorobenzenethiolm-Fluorothiophenol3-Fluoro thiophenolBenzenethiol, 3-fluoro-

Show more names

3-Fluoro Thiphenole3-Fluorothiophenol98%3-Fluorothiophenol 98%3-Fluorobenzenethiol>

3-fluorobenzene-1-thiolMFCD000402273-fluoro benzenethiol3-Mercaptofluorobenzene3-Fluorobenzenethiol #3-Fluorothiophenol, 95%SCHEMBL18976AKOS005207049

Database identifiers

CAS: 2557-77-9
PubChem CID: 75710
DTXSID: DTXSID10180261
UNII: 8Q8QH6A6ED
EC Number: 219-876-2
Nikkaji: J192.057J

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 74.9

Experimental & physicochemical properties

LogP2.12

Physicochemical properties

Boiling point: 170 °C · 170 °C (lit.)
Density: 1.517 g/mL · 1.517 g/mL at 25 °C (lit.)
refractive index: 1.554 · 1.554
Flash point: 148 °F · 148 °F
storage temp.: Inert atmosphere,Room Temperature
form: clear liquid
pka: 5.83 · 5.83±0.10(Predicted)
color: Colorless to Almost colorless
Specific Gravity: 1.197 · 1.197
Sensitive: Stench
BRN: 2039302 · 2039302
InChI: 1S/C6H5FS/c7-5-2-1-3-6(8)4-5/h1-4,8H
InChIKey: ZDEUGINAVLMAET-UHFFFAOYSA-N
SMILES: Fc1cccc(S)c1
CAS DataBase Reference: 2557 · 2557-77-9(CAS DataBase Reference)
NIST Chemistry Reference: M-fluorothiophenol(2557-77-9)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 2 · GHS02,GHS06,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H300-H310-H331-H315-H319-H335
Precautionary statements: 280 h-P309-P310-P261-P305+P351+P338 · P280h-P309-P310-P261-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-36/37/39-27
RIDADR: 1993 · 1993
WGK Germany: 3 · 3
Hazard Note: Irritant/Stench
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (14.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, 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 CategoriesFlam. Liq. 3 (14.9%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 1993
hs_code: 29309090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS06,GHS07
hazard_code: Xi
hazard_note: Irritant/Stench
safety_code: 26-36-36/37/39-27
hazard_class: 3
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H300-H310-H331-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P280h-P309-P310-P261-P305+P351+P338