Neophyl chloride (HCID 68191)

Names & identifiers

Preferred name: Neophyl chloride
IUPAC: (1-chloro-2-methylpropan-2-yl)benzene
English name: Neophyl chloride
Molecular formula: C10H13Cl
Molecular weight: 168.66

Names & synonyms

Neophyl chloride515-40-21-Chloro-2-methyl-2-phenylpropane(2-Chloro-1,1-dimethylethyl)benzene2-Methyl-2-phenylpropyl chlorideBenzene, (2-chloro-1,1-dimethylethyl)-DTXSID8027167(.beta.-Chloro-tert-butyl)benzenebeta,beta-Dimethylphenethyl chlorideNSC 54159OF6E0410NF(beta-Chloro-tert-butyl)benzene

Show more names

-2-phenyL3-Phenyl propaneNeophylchloride,98%tert-ButylchlorobenzeneChloro-2-Methyl-2-phenylpβ-chloro-tert-butylbenzeneá-chloro-tert-butylbenzeneChlorinatedtertiaryDing JibenBETA-CHLORO-TERT-BUTYLBENZENE

EINECS 208-197-7NSC-54159NEOPHYL CHLORIDE [MI]DTXCID507167(beta-Chloro-alpha,alpha-dimethyl)ethylbenzeneRefChem:832343(2-Chloro-1,1-dimethylethyl) benzene208-197-7

Database identifiers

CAS: 515-40-2
PubChem CID: 68191
DTXSID: DTXSID8027167
ChEMBL: CHEMBL3185006
UNII: OF6E0410NF
EC Number: 208-197-7
Nikkaji: J6.294D

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 112

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 36 °C · 36°C (estimate)
Boiling point: 95 · 95-96 °C/10 mmHg (lit.)
Density: 1.047 g/mL · 1.047 g/mL at 25 °C (lit.)
vapor pressure: 11.1 Pa · 11.1Pa at 25℃
refractive index: 20 · n20/D 1.524(lit.)
Flash point: 198 °F · 198 °F
storage temp.: Inert atmosphere,Room Temperature
form: Liquid
color: Clear colorless to slightly yellow
Water Solubility: insoluble
Merck: 14 · 14,6459
BRN: 2042085 · 2042085
Henry's Law Constant: 2 · 2.0×10-3 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: 1S/C10H13Cl/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKey: DNXXUUPUQXSUFH-UHFFFAOYSA-N
SMILES: CC(C)(CCl)c1ccccc1
LogP: 4.16 · 4.16
CAS DataBase Reference: 515 · 515-40-2(CAS DataBase Reference)
FDA UNII: 6 E0410NF · OF6E0410NF
NIST Chemistry Reference: 1 · 1-Chloro-2-methyl-2-phenylpropane(515-40-2)
EPA Substance Registry System: Benzene, (2-chloro-1,1-dimethylethyl)- (515-40-2)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319
Precautionary statements: 210 · P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29036990 · 29036990
Storage Class: 10 · 10 - Combustible liquids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 58 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 4 items

Chemical: Benzene, (2-chloro-1,1-dimethylethyl)-

T - indicates a substance that is the subject of a final TSCA section 4 test rule.

Status: Active Update: 02-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/22688

(2-Chloro-1,1-dimethylethyl) benzene: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
hs_code: 29036990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 10 - Combustible liquids
Hazard statements: H227-H315-H319
REACH Registrations: Active
Precautionary statements: P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, (2-chloro-1,1-dimethylethyl)-: ACTIVE

Applications

Uses2-Chloromethyl-2-phenylpropane is a byproduct in the synthesis of Ethophenprox (E936400), a pyrethroid derivative which is used as an insecticide.