CAS 874-87-3 1-(Chloromethyl)-4-(methylthio)benzene (HCID 70128)

Names & identifiers

Preferred name: 1-(Chloromethyl)-4-(methylthio)benzene
IUPAC: 1-(chloromethyl)-4-methylsulfanylbenzene
English name: 4-(Methylthio)benzyl chloride
Molecular formula: C8H9ClS
Molecular weight: 172.68

Names & synonyms

4-(Methylthio)benzyl chloride874-87-31-(Chloromethyl)-4-(methylthio)benzeneEINECS 212-870-0DTXSID30236330RefChem:427491DTXCID30158821212-870-04-(Methylthio)BenzylChloride1-(chloromethyl)-4-methylsulfanylbenzene1-(chloromethyl)-4-(methylsulfanyl)benzene(4-(chloromethyl)phenyl)(methyl)sulfane

Show more names

4-(METHYLTHIO)BENZYL4-ChloromethylEtoricoxib Impurity 914-thiomethyl-benzyl chloride4-(Methylthio)benzyl chloride,99%

4-(Chloromethyl)thioanisole4-chloromethylthioanisoleMFCD00270118P-(METHYLTHIO)BENZYL CHLORIDE4-methylthiobenzyl chlorideAB05549FS-4564H10874

Database identifiers

CAS: 874-87-3
PubChem CID: 70128
DTXSID: DTXSID30236330
UNII: LEQ9CTS8PS
EC Number: 212-870-0
Nikkaji: J195.160B

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 25.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 87.3

Physicochemical properties

Boiling point: 116 °C · 116°C 8mm
Density: 1.17 g/mL · 1.170 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.6020(lit.)
Flash point: 230 °F · >230 °F
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Specific Gravity: 1.18 · 1.18
Appearance: Yellow to brown Solid-liquid mixture
Water Solubility: It hydrolyzes in water.
Sensitive: Moisture Sensitive
InChI: 1S/C8H9ClS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
InChIKey: VWVZFHRDLPHBEG-UHFFFAOYSA-N
SMILES: CSc1ccc(CCl)cc1
CAS DataBase Reference: 874 · 874-87-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P405-P501a-P280-P305+P351+P338-P310 · P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P280-P305+P351+P338-P310
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C,Xi
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 1760 · UN 1760 8/PG 2
WGK Germany: 3 · 3
HazardClass: IRRITANT, STENCH, CORROSIVE
PackingGroup: II
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin 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, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 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
ridadr: UN 1760 8/PG 2
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314-H318
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: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P280-P305+P351+P338-P310