CAS 1849-36-1 4-Nitrobenzenethiol (HCID 15809)

Overview

RN given refers to parent cpd

Names & identifiers

Preferred name: 4-Nitrobenzenethiol
IUPAC: 4-nitrobenzenethiol
English name: 4-Nitrothiophenol
Molecular formula: C6H5NO2S
Molecular weight: 155.17

Names & synonyms

4-Nitrothiophenol4-Nitrobenzenethiol1849-36-1p-NitrothiophenolBenzenethiol, 4-nitro-Benzenethiol, p-nitro-4-Nitrothiophenolatepara-nitrothiophenolQL9H28763RNSC-128182DTXSID1075145RefChem:100170

Show more names

4-nitro-benzenethioP-NITROBENZOLTHIOL4-Nitrobenzolthiolp-nitro-benzenethio

DTXCID5035870217-436-44-nitrobenzene-1-thiolp-Nitrophenyl mercaptanP-NITROBENZENETHIOLMFCD000073434-Nitrothiophenol (Contains Dimer)CCRIS 2340

Database identifiers

CAS: 1849-36-1
PubChem CID: 15809
DTXSID: DTXSID1075145
ChEMBL: CHEMBL120606
UNII: QL9H28763R
EC Number: 217-436-4
Nikkaji: J28.460B、J293.772G

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 46.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 126

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

Physical DescriptionSolid with a stench; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 72 · 72-77 °C (lit.)
Boiling point: 281.9 · 281.9±23.0 °C(Predicted)
Density: 1.357 · 1.357 (estimate)
refractive index: 1.538 · 1.5380 (estimate)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Crystalline Powder and/or Chunks
pka: 4.68 · 4.68±0.10(Predicted)
color: Yellow
Water Solubility: Partly soluble in water and chloroform.
Sensitive: Stench
BRN: 606924 · 606924
InChI: 1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H
InChIKey: AXBVSRMHOPMXBA-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(S)cc1
CAS DataBase Reference: 1849 · 1849-36-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 9 H28763R · QL9H28763R
NIST Chemistry Reference: 4 · Benzenethiol, 4-nitro-(1849-36-1)
EPA Substance Registry System: 4 · 4-Nitrothiophenol (1849-36-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
RIDADR: 3335 · UN 3335
WGK Germany: 3 · 3
RTECS: 1850000 · DC1850000
F: 9 · 9-13-23
Hazard Note: Harmful/Irritant/Stench
HazardClass: IRRITANT
HS Code: 29309090 · 29309090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzenethiol, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See 4-Nitrophenol,

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

Safety data

F: 9-13-23
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: DC1850000
ridadr: UN 3335
hs_code: 29309090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Harmful/Irritant/Stench
safety_code: 26-36-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Nitrothiophenol has been used in the synthesis of dual emission fluorescent probe for the differential sensing of of glutathione (GSH) and cysteine/homocysteine (Cys/Hcy). pNTP can also be used to synthesize diaryl thioethers via copper-catalyzed C-S coupling reaction.