Benzenethiol, 2-(1-methylethyl)-

HCID 96003

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 6262-87-9
Standard SMILES: CC(C)c1ccccc1S
InChIKey: QEDRUXIMTJVXFL-UHFFFAOYSA-N
Molecular formula: C9H12S
Average molar mass: 152.26 g/mol
Monoisotopic mass: 152.06597138

Names & identifiers

Preferred name: Benzenethiol, 2-(1-methylethyl)-
IUPAC: 2-propan-2-ylbenzenethiol
English name: 2-(1-Methylethyl)thiophenol
Molecular formula: C9H12S
Molecular weight: 152.26

Names & synonyms

6262-87-9Benzenethiol, 2-(1-methylethyl)-AI3-15525DTXSID60211670NSC 47204RefChem:565085DTXCID90134161625-631-42-Isopropylbenzenethiol2-Isopropylthiophenol2-Iso-propylthiophenol2-propan-2-ylbenzenethiol

Show more names

2-(1-Methylethyl)thio-Isopropylbenzenethiol2-Isopropylbenzenethiol>2-IsopropylbenzenethiolTech2-(1-Methylethyl)thiophenol2-ISOPROPYLBENZENETHIOL,TECH.,90%

2-(propan-2-yl)benzene-1-thiolMFCD00004837Benzenethiol, o-isopropyl-,CHEMBL1117662-isoPropyl ThiophenolNSC47204o-isopropylthiophenol2-Isopropylbenzenethiol #

Database identifiers

CAS: 6262-87-9
PubChem CID: 96003
DTXSID: DTXSID60211670
ChEMBL: CHEMBL111766
EC Number: 625-631-4
Nikkaji: J236.705J

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 98.9

Physicochemical properties

Boiling point: 220 °C · 220 °C(lit.)
Density: 1.005 g/mL · 1.005 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.5579(lit.)
Flash point: 187 °F · 187 °F
pka: 6.79 · 6.79±0.43(Predicted)
form: clear liquid
color: Colorless to Light yellow
InChI: 1S/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
InChIKey: QEDRUXIMTJVXFL-UHFFFAOYSA-N
SMILES: CC(C)c1ccccc1S
CAS DataBase Reference: 6262 · 6262-87-9(CAS DataBase Reference)
NIST Chemistry Reference: Benzenethiol, o-isopropyl-,(6262-87-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-27-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
HS Code: 2930.9 · 2930.90.2900
HazardClass: 8 · 8
PackingGroup: III
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

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

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

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

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 2930.90.2900
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-27-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405

Chemistry & industry

Suppliers58 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]

Related reactions

40 records

New reaction record

HRID 2965As reactantuspto-grants-1998_03

HRID 135768As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 155767As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 163220As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 198430As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 304179As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 310812As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 357850As reactantuspto-grants-1998_11

Compound notes

Loading…